# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Vadapalli Chandrasekhar' _publ_contact_author_email VC@IITK.AC.IN _publ_section_title ; Coordination Polymers Containing Ferrocene Backbone. Synthesis, Structure and Electrochemistry ; loop_ _publ_author_name 'Vadapalli Chandrasekhar' 'Ramalingam Thirumoorthi' # Attachment 'Cif.cif' data_compound2 _database_code_depnum_ccdc_archive 'CCDC 752064' #TrackingRef 'Cif.cif' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H38 Fe O4 Sn2' _chemical_formula_sum 'C48 H38 Fe O4 Sn2' _chemical_formula_weight 972.01 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1)/c ' _symmetry_space_group_name_HALL '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.1735(14) _cell_length_b 10.3222(9) _cell_length_c 25.823(2) _cell_angle_alpha 90.00 _cell_angle_beta 100.455(2) _cell_angle_gamma 90.00 _cell_volume 3977.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5089 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 28.28 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.623 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1936 _exptl_absorpt_coefficient_mu 1.651 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7336 _exptl_absorpt_correction_T_max 0.8523 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23394 _diffrn_reflns_av_R_equivalents 0.0323 _diffrn_reflns_av_sigmaI/netI 0.0393 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 27.00 _reflns_number_total 8632 _reflns_number_gt 7544 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+13.0834P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8632 _refine_ls_number_parameters 496 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0441 _refine_ls_R_factor_gt 0.0350 _refine_ls_wR_factor_ref 0.1087 _refine_ls_wR_factor_gt 0.0806 _refine_ls_goodness_of_fit_ref 1.170 _refine_ls_restrained_S_all 1.170 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.264206(18) 0.41739(3) 0.021040(11) 0.01740(8) Uani 1 1 d . . . Sn2 Sn 0.211783(19) 0.55135(3) 0.239092(11) 0.02039(9) Uani 1 1 d . . . Fe1 Fe 0.41717(4) 0.84811(5) 0.12731(2) 0.01711(13) Uani 1 1 d . . . O1 O 0.24784(19) 0.6008(3) 0.05253(11) 0.0198(6) Uani 1 1 d . . . O2 O 0.3283(2) 0.5895(3) 0.21145(12) 0.0236(6) Uani 1 1 d . . . O3 O 0.3106(2) 0.7812(3) 0.24709(12) 0.0258(7) Uani 1 1 d . . . O4 O 0.36764(19) 0.6094(3) 0.01475(11) 0.0218(6) Uani 1 1 d . . . C1 C 0.2397(3) 0.4311(4) -0.06254(16) 0.0193(8) Uani 1 1 d . . . C2 C 0.3051(3) 0.4624(4) -0.09169(17) 0.0228(9) Uani 1 1 d . . . H2 H 0.3656 0.4720 -0.0744 0.027 Uiso 1 1 calc R . . C3 C 0.2831(3) 0.4799(4) -0.14588(18) 0.0276(10) Uani 1 1 d . . . H3 H 0.3286 0.4983 -0.1657 0.033 Uiso 1 1 calc R . . C4 C 0.1940(3) 0.4703(4) -0.17093(17) 0.0278(10) Uani 1 1 d . . . H4 H 0.1781 0.4863 -0.2077 0.033 Uiso 1 1 calc R . . C5 C 0.1287(3) 0.4375(4) -0.14222(17) 0.0261(10) Uani 1 1 d . . . H5 H 0.0682 0.4279 -0.1594 0.031 Uiso 1 1 calc R . . C6 C 0.1516(3) 0.4185(4) -0.08835(18) 0.0243(9) Uani 1 1 d . . . H6 H 0.1063 0.3967 -0.0688 0.029 Uiso 1 1 calc R . . C7 C 0.1471(3) 0.3233(4) 0.03830(16) 0.0218(9) Uani 1 1 d . . . C8 C 0.1476(3) 0.1872(4) 0.03627(17) 0.0227(9) Uani 1 1 d . . . H8 H 0.2008 0.1432 0.0319 0.027 Uiso 1 1 calc R . . C9 C 0.0716(3) 0.1163(4) 0.04055(18) 0.0249(9) Uani 1 1 d . . . H9 H 0.0732 0.0243 0.0398 0.030 Uiso 1 1 calc R . . C10 C -0.0068(3) 0.1804(5) 0.04592(18) 0.0298(10) Uani 1 1 d . . . H10 H -0.0594 0.1322 0.0481 0.036 Uiso 1 1 calc R . . C11 C -0.0084(3) 0.3149(5) 0.04809(18) 0.0284(10) Uani 1 1 d . . . H11 H -0.0616 0.3589 0.0522 0.034 Uiso 1 1 calc R . . C12 C 0.0685(3) 0.3847(4) 0.04414(17) 0.0226(9) Uani 1 1 d . . . H12 H 0.0670 0.4766 0.0455 0.027 Uiso 1 1 calc R . . C13 C 0.3818(3) 0.3433(4) 0.06825(16) 0.0198(8) Uani 1 1 d . . . C14 C 0.3809(3) 0.3166(4) 0.12128(16) 0.0208(8) Uani 1 1 d . . . H14 H 0.3264 0.3248 0.1342 0.025 Uiso 1 1 calc R . . C15 C 0.4575(3) 0.2787(4) 0.15507(18) 0.0271(10) Uani 1 1 d . . . H15 H 0.4558 0.2616 0.1910 0.033 Uiso 1 1 calc R . . C16 C 0.5376(3) 0.2653(4) 0.13631(18) 0.0274(10) Uani 1 1 d . . . H16 H 0.5906 0.2391 0.1595 0.033 Uiso 1 1 calc R . . C17 C 0.5398(3) 0.2904(4) 0.08399(17) 0.0219(9) Uani 1 1 d . . . H17 H 0.5941 0.2794 0.0711 0.026 Uiso 1 1 calc R . . C18 C 0.4630(3) 0.3315(4) 0.05021(16) 0.0196(8) Uani 1 1 d . . . H18 H 0.4656 0.3516 0.0146 0.023 Uiso 1 1 calc R . . C19 C 0.3179(3) 0.6634(4) 0.04092(16) 0.0203(8) Uani 1 1 d . . . C20 C 0.3331(3) 0.7964(4) 0.05992(15) 0.0191(8) Uani 1 1 d . . . C21 C 0.4036(3) 0.8768(4) 0.04823(16) 0.0193(8) Uani 1 1 d . . . H21 H 0.4482 0.8528 0.0257 0.023 Uiso 1 1 calc R . . C22 C 0.3982(3) 0.9977(4) 0.07402(16) 0.0226(9) Uani 1 1 d . . . H22 H 0.4392 1.0732 0.0733 0.027 Uiso 1 1 calc R . . C23 C 0.3248(3) 0.9918(4) 0.10159(16) 0.0210(8) Uani 1 1 d . . . H23 H 0.3060 1.0623 0.1238 0.025 Uiso 1 1 calc R . . C24 C 0.2850(3) 0.8675(4) 0.09328(15) 0.0190(8) Uani 1 1 d . . . H24 H 0.2325 0.8354 0.1081 0.023 Uiso 1 1 calc R . . C25 C 0.4662(3) 0.8832(4) 0.20488(16) 0.0212(8) Uani 1 1 d . . . H25 H 0.4473 0.9547 0.2266 0.025 Uiso 1 1 calc R . . C26 C 0.5361(3) 0.8890(4) 0.17527(17) 0.0254(9) Uani 1 1 d . . . H26 H 0.5747 0.9662 0.1722 0.030 Uiso 1 1 calc R . . C27 C 0.5415(3) 0.7674(4) 0.15010(16) 0.0224(9) Uani 1 1 d . . . H27 H 0.5844 0.7443 0.1263 0.027 Uiso 1 1 calc R . . C28 C 0.4752(3) 0.6847(4) 0.16448(16) 0.0227(9) Uani 1 1 d . . . H28 H 0.4628 0.5934 0.1524 0.027 Uiso 1 1 calc R . . C29 C 0.4275(3) 0.7560(4) 0.19803(16) 0.0215(9) Uani 1 1 d . . . C30 C 0.3509(3) 0.7113(4) 0.22095(16) 0.0218(9) Uani 1 1 d . . . C31 C 0.1147(3) 0.6763(4) 0.19585(17) 0.0229(9) Uani 1 1 d . . . C32 C 0.1071(3) 0.6837(4) 0.14095(17) 0.0232(9) Uani 1 1 d . . . H32 H 0.1431 0.6291 0.1237 0.028 Uiso 1 1 calc R . . C33 C 0.0474(3) 0.7701(5) 0.11133(19) 0.0301(10) Uani 1 1 d . . . H33 H 0.0430 0.7745 0.0742 0.036 Uiso 1 1 calc R . . C34 C -0.0057(3) 0.8498(5) 0.1365(2) 0.0336(11) Uani 1 1 d . . . H34 H -0.0462 0.9091 0.1165 0.040 Uiso 1 1 calc R . . C35 C 0.0004(3) 0.8427(5) 0.1908(2) 0.0314(10) Uani 1 1 d . . . H35 H -0.0364 0.8964 0.2078 0.038 Uiso 1 1 calc R . . C36 C 0.0607(3) 0.7564(5) 0.22041(19) 0.0286(10) Uani 1 1 d . . . H36 H 0.0648 0.7523 0.2575 0.034 Uiso 1 1 calc R . . C37 C 0.2276(3) 0.5583(4) 0.32284(17) 0.0226(9) Uani 1 1 d . . . C38 C 0.2245(3) 0.6749(4) 0.34924(17) 0.0232(9) Uani 1 1 d . . . H38 H 0.2186 0.7540 0.3301 0.028 Uiso 1 1 calc R . . C39 C 0.2300(3) 0.6764(5) 0.40444(18) 0.0286(10) Uani 1 1 d . . . H39 H 0.2269 0.7560 0.4225 0.034 Uiso 1 1 calc R . . C40 C 0.2402(3) 0.5603(5) 0.43205(18) 0.0290(10) Uani 1 1 d . . . H40 H 0.2445 0.5609 0.4692 0.035 Uiso 1 1 calc R . . C41 C 0.2440(3) 0.4435(5) 0.40596(18) 0.0296(10) Uani 1 1 d . . . H41 H 0.2522 0.3647 0.4252 0.036 Uiso 1 1 calc R . . C42 C 0.2358(3) 0.4424(4) 0.35109(18) 0.0246(9) Uani 1 1 d . . . H42 H 0.2358 0.3623 0.3330 0.029 Uiso 1 1 calc R . . C43 C 0.1969(3) 0.3536(4) 0.21532(16) 0.0222(9) Uani 1 1 d . . . C44 C 0.2672(3) 0.2665(5) 0.22838(16) 0.0254(9) Uani 1 1 d . . . H44 H 0.3236 0.2969 0.2464 0.030 Uiso 1 1 calc R . . C45 C 0.2569(3) 0.1352(5) 0.21568(18) 0.0302(10) Uani 1 1 d . . . H45 H 0.3059 0.0772 0.2245 0.036 Uiso 1 1 calc R . . C46 C 0.1735(4) 0.0903(4) 0.18979(18) 0.0304(11) Uani 1 1 d . . . H46 H 0.1654 0.0011 0.1812 0.036 Uiso 1 1 calc R . . C47 C 0.1035(4) 0.1749(5) 0.17686(18) 0.0316(11) Uani 1 1 d . . . H47 H 0.0469 0.1438 0.1595 0.038 Uiso 1 1 calc R . . C48 C 0.1145(3) 0.3069(5) 0.18895(17) 0.0272(10) Uani 1 1 d . . . H48 H 0.0656 0.3648 0.1792 0.033 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.01622(15) 0.01791(14) 0.01799(15) 0.00008(10) 0.00292(11) -0.00190(10) Sn2 0.01866(15) 0.02364(16) 0.01900(15) -0.00058(11) 0.00375(11) -0.00190(11) Fe1 0.0164(3) 0.0170(3) 0.0175(3) 0.0004(2) 0.0021(2) -0.0008(2) O1 0.0189(14) 0.0187(14) 0.0216(14) -0.0002(11) 0.0033(12) -0.0065(12) O2 0.0199(15) 0.0248(15) 0.0274(16) 0.0043(12) 0.0075(13) -0.0044(12) O3 0.0241(16) 0.0321(17) 0.0211(15) -0.0020(13) 0.0039(12) -0.0014(13) O4 0.0204(15) 0.0231(15) 0.0222(15) -0.0019(12) 0.0049(12) -0.0033(12) C1 0.021(2) 0.0122(18) 0.023(2) -0.0011(15) -0.0022(16) 0.0065(15) C2 0.018(2) 0.023(2) 0.027(2) -0.0038(17) 0.0036(17) -0.0031(17) C3 0.033(3) 0.025(2) 0.027(2) -0.0006(18) 0.0103(19) 0.0004(19) C4 0.037(3) 0.026(2) 0.019(2) -0.0084(17) 0.0009(18) 0.003(2) C5 0.026(2) 0.032(2) 0.018(2) -0.0040(17) -0.0013(17) -0.0012(19) C6 0.023(2) 0.022(2) 0.028(2) -0.0069(17) 0.0075(18) -0.0041(17) C7 0.021(2) 0.025(2) 0.0185(19) 0.0047(16) 0.0002(16) -0.0015(17) C8 0.019(2) 0.022(2) 0.026(2) 0.0029(17) 0.0032(17) 0.0025(17) C9 0.025(2) 0.018(2) 0.032(2) 0.0003(17) 0.0076(19) -0.0038(17) C10 0.025(2) 0.039(3) 0.027(2) -0.001(2) 0.0097(19) -0.014(2) C11 0.023(2) 0.036(3) 0.029(2) -0.0030(19) 0.0090(19) 0.0054(19) C12 0.024(2) 0.018(2) 0.025(2) -0.0002(16) 0.0040(17) -0.0011(17) C13 0.020(2) 0.0184(19) 0.021(2) -0.0016(16) 0.0037(16) -0.0033(16) C14 0.023(2) 0.020(2) 0.0186(19) 0.0009(16) 0.0023(16) 0.0001(17) C15 0.031(2) 0.027(2) 0.022(2) 0.0015(18) 0.0040(18) -0.0016(19) C16 0.022(2) 0.030(2) 0.028(2) -0.0001(19) -0.0013(18) -0.0034(19) C17 0.016(2) 0.023(2) 0.028(2) -0.0007(17) 0.0062(17) -0.0035(16) C18 0.018(2) 0.021(2) 0.020(2) 0.0022(16) 0.0052(16) -0.0025(16) C19 0.021(2) 0.021(2) 0.0188(19) 0.0016(16) 0.0023(16) -0.0038(17) C20 0.021(2) 0.020(2) 0.0157(18) 0.0005(15) 0.0014(16) -0.0014(16) C21 0.019(2) 0.021(2) 0.0172(19) -0.0025(16) 0.0005(16) -0.0006(16) C22 0.024(2) 0.022(2) 0.022(2) 0.0030(17) 0.0012(17) -0.0012(17) C23 0.023(2) 0.0178(19) 0.022(2) -0.0019(16) 0.0034(17) 0.0009(17) C24 0.020(2) 0.0184(19) 0.0170(19) 0.0036(15) -0.0004(16) 0.0018(16) C25 0.018(2) 0.028(2) 0.0163(19) 0.0021(16) -0.0018(16) 0.0016(17) C26 0.018(2) 0.028(2) 0.027(2) 0.0064(18) -0.0036(17) -0.0048(18) C27 0.018(2) 0.030(2) 0.019(2) 0.0023(17) 0.0037(16) -0.0011(18) C28 0.023(2) 0.024(2) 0.019(2) 0.0032(16) -0.0019(17) 0.0017(17) C29 0.018(2) 0.022(2) 0.023(2) 0.0055(17) 0.0001(16) -0.0004(17) C30 0.017(2) 0.027(2) 0.019(2) 0.0016(17) -0.0035(16) 0.0004(17) C31 0.019(2) 0.026(2) 0.024(2) 0.0002(17) 0.0054(17) -0.0010(17) C32 0.016(2) 0.029(2) 0.024(2) 0.0013(17) 0.0032(17) -0.0010(17) C33 0.021(2) 0.039(3) 0.030(2) 0.008(2) 0.0048(19) -0.009(2) C34 0.029(2) 0.028(2) 0.043(3) 0.013(2) 0.003(2) 0.001(2) C35 0.017(2) 0.033(2) 0.044(3) 0.001(2) 0.006(2) 0.0079(19) C36 0.024(2) 0.032(2) 0.029(2) 0.0002(19) 0.0035(19) -0.0002(19) C37 0.0111(19) 0.031(2) 0.026(2) -0.0023(18) 0.0052(16) -0.0028(17) C38 0.021(2) 0.020(2) 0.029(2) -0.0044(17) 0.0041(18) -0.0028(17) C39 0.027(2) 0.030(2) 0.030(2) -0.0055(19) 0.0085(19) -0.0043(19) C40 0.019(2) 0.045(3) 0.024(2) -0.006(2) 0.0045(18) -0.008(2) C41 0.030(2) 0.036(3) 0.022(2) 0.0037(19) 0.0020(19) -0.005(2) C42 0.017(2) 0.025(2) 0.032(2) -0.0037(18) 0.0058(18) -0.0003(17) C43 0.028(2) 0.026(2) 0.0163(19) -0.0059(16) 0.0116(17) -0.0065(18) C44 0.021(2) 0.038(3) 0.019(2) 0.0021(18) 0.0077(17) -0.0016(19) C45 0.036(3) 0.032(2) 0.025(2) 0.0025(19) 0.012(2) 0.001(2) C46 0.049(3) 0.023(2) 0.023(2) 0.0014(18) 0.015(2) -0.007(2) C47 0.039(3) 0.029(2) 0.025(2) -0.0050(19) 0.004(2) -0.011(2) C48 0.021(2) 0.037(3) 0.023(2) 0.0033(19) 0.0023(18) 0.0006(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 O1 2.093(3) . ? Sn1 C13 2.113(4) . ? Sn1 C1 2.127(4) . ? Sn1 C7 2.142(4) . ? Sn1 O4 2.552(3) . ? Sn2 O2 2.061(3) . ? Sn2 C31 2.117(4) . ? Sn2 C43 2.132(4) . ? Sn2 C37 2.133(4) . ? Fe1 C20 2.034(4) . ? Fe1 C21 2.036(4) . ? Fe1 C25 2.039(4) . ? Fe1 C29 2.039(4) . ? Fe1 C26 2.039(4) . ? Fe1 C24 2.048(4) . ? Fe1 C27 2.049(4) . ? Fe1 C22 2.053(4) . ? Fe1 C28 2.058(4) . ? Fe1 C23 2.065(4) . ? O1 C19 1.324(5) . ? O2 C30 1.314(5) . ? O3 C30 1.225(5) . ? O4 C19 1.233(5) . ? C1 C2 1.387(6) . ? C1 C6 1.388(6) . ? C2 C3 1.390(6) . ? C2 H2 0.9500 . ? C3 C4 1.393(7) . ? C3 H3 0.9500 . ? C4 C5 1.382(7) . ? C4 H4 0.9500 . ? C5 C6 1.385(6) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.383(6) . ? C7 C8 1.406(6) . ? C8 C9 1.387(6) . ? C8 H8 0.9500 . ? C9 C10 1.390(7) . ? C9 H9 0.9500 . ? C10 C11 1.391(7) . ? C10 H10 0.9500 . ? C11 C12 1.390(6) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.399(6) . ? C13 C14 1.399(6) . ? C14 C15 1.378(6) . ? C14 H14 0.9500 . ? C15 C16 1.394(6) . ? C15 H15 0.9500 . ? C16 C17 1.382(6) . ? C16 H16 0.9500 . ? C17 C18 1.390(6) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.462(6) . ? C20 C21 1.428(6) . ? C20 C24 1.429(6) . ? C21 C22 1.424(6) . ? C21 H21 1.0000 . ? C22 C23 1.427(6) . ? C22 H22 1.0000 . ? C23 C24 1.418(6) . ? C23 H23 1.0000 . ? C24 H24 1.0000 . ? C25 C26 1.417(6) . ? C25 C29 1.436(6) . ? C25 H25 1.0000 . ? C26 C27 1.423(6) . ? C26 H26 1.0000 . ? C27 C28 1.420(6) . ? C27 H27 1.0000 . ? C28 C29 1.429(6) . ? C28 H28 1.0000 . ? C29 C30 1.472(6) . ? C31 C36 1.395(6) . ? C31 C32 1.404(6) . ? C32 C33 1.397(6) . ? C32 H32 0.9500 . ? C33 C34 1.392(7) . ? C33 H33 0.9500 . ? C34 C35 1.390(7) . ? C34 H34 0.9500 . ? C35 C36 1.401(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.389(6) . ? C37 C42 1.395(6) . ? C38 C39 1.413(6) . ? C38 H38 0.9500 . ? C39 C40 1.388(7) . ? C39 H39 0.9500 . ? C40 C41 1.388(7) . ? C40 H40 0.9500 . ? C41 C42 1.400(6) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.389(6) . ? C43 C48 1.397(6) . ? C44 C45 1.396(7) . ? C44 H44 0.9500 . ? C45 C46 1.399(7) . ? C45 H45 0.9500 . ? C46 C47 1.368(7) . ? C46 H46 0.9500 . ? C47 C48 1.401(7) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Sn1 C13 104.50(13) . . ? O1 Sn1 C1 108.83(13) . . ? C13 Sn1 C1 125.68(16) . . ? O1 Sn1 C7 99.66(14) . . ? C13 Sn1 C7 111.20(16) . . ? C1 Sn1 C7 104.04(16) . . ? O1 Sn1 O4 55.93(10) . . ? C13 Sn1 O4 81.55(13) . . ? C1 Sn1 O4 83.10(13) . . ? C7 Sn1 O4 155.31(14) . . ? O2 Sn2 C31 105.02(14) . . ? O2 Sn2 C43 97.84(14) . . ? C31 Sn2 C43 113.83(17) . . ? O2 Sn2 C37 113.53(14) . . ? C31 Sn2 C37 116.97(17) . . ? C43 Sn2 C37 108.08(16) . . ? C20 Fe1 C21 41.09(16) . . ? C20 Fe1 C25 161.43(17) . . ? C21 Fe1 C25 155.76(17) . . ? C20 Fe1 C29 125.34(17) . . ? C21 Fe1 C29 160.56(17) . . ? C25 Fe1 C29 41.24(17) . . ? C20 Fe1 C26 157.34(18) . . ? C21 Fe1 C26 119.76(17) . . ? C25 Fe1 C26 40.66(17) . . ? C29 Fe1 C26 68.70(17) . . ? C20 Fe1 C24 40.99(16) . . ? C21 Fe1 C24 69.05(16) . . ? C25 Fe1 C24 123.95(17) . . ? C29 Fe1 C24 109.89(17) . . ? C26 Fe1 C24 158.45(18) . . ? C20 Fe1 C27 122.76(17) . . ? C21 Fe1 C27 105.52(17) . . ? C25 Fe1 C27 68.73(17) . . ? C29 Fe1 C27 68.65(17) . . ? C26 Fe1 C27 40.74(18) . . ? C24 Fe1 C27 160.40(17) . . ? C20 Fe1 C22 68.53(16) . . ? C21 Fe1 C22 40.75(16) . . ? C25 Fe1 C22 120.43(17) . . ? C29 Fe1 C22 158.30(18) . . ? C26 Fe1 C22 104.62(17) . . ? C24 Fe1 C22 68.38(17) . . ? C27 Fe1 C22 120.54(17) . . ? C20 Fe1 C28 109.44(17) . . ? C21 Fe1 C28 122.94(17) . . ? C25 Fe1 C28 68.81(17) . . ? C29 Fe1 C28 40.83(17) . . ? C26 Fe1 C28 68.29(17) . . ? C24 Fe1 C28 125.66(17) . . ? C27 Fe1 C28 40.45(17) . . ? C22 Fe1 C28 157.68(18) . . ? C20 Fe1 C23 68.27(16) . . ? C21 Fe1 C23 68.52(16) . . ? C25 Fe1 C23 107.07(17) . . ? C29 Fe1 C23 124.07(17) . . ? C26 Fe1 C23 121.36(18) . . ? C24 Fe1 C23 40.32(16) . . ? C27 Fe1 C23 156.92(17) . . ? C22 Fe1 C23 40.54(17) . . ? C28 Fe1 C23 161.15(17) . . ? C19 O1 Sn1 101.3(2) . . ? C30 O2 Sn2 109.3(3) . . ? C19 O4 Sn1 82.6(2) . . ? C2 C1 C6 118.8(4) . . ? C2 C1 Sn1 123.8(3) . . ? C6 C1 Sn1 117.2(3) . . ? C1 C2 C3 120.8(4) . . ? C1 C2 H2 119.6 . . ? C3 C2 H2 119.6 . . ? C2 C3 C4 119.5(4) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C5 C4 C3 119.9(4) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? C4 C5 C6 120.0(4) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 120.9(4) . . ? C5 C6 H6 119.6 . . ? C1 C6 H6 119.6 . . ? C12 C7 C8 118.2(4) . . ? C12 C7 Sn1 125.4(3) . . ? C8 C7 Sn1 115.8(3) . . ? C9 C8 C7 120.9(4) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C8 C9 C10 119.7(4) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? C9 C10 C11 120.0(4) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C12 C11 C10 119.6(4) . . ? C12 C11 H11 120.2 . . ? C10 C11 H11 120.2 . . ? C7 C12 C11 121.5(4) . . ? C7 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C18 C13 C14 118.3(4) . . ? C18 C13 Sn1 122.8(3) . . ? C14 C13 Sn1 118.6(3) . . ? C15 C14 C13 121.3(4) . . ? C15 C14 H14 119.4 . . ? C13 C14 H14 119.4 . . ? C14 C15 C16 119.8(4) . . ? C14 C15 H15 120.1 . . ? C16 C15 H15 120.1 . . ? C17 C16 C15 119.9(4) . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C18 120.3(4) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C17 C18 C13 120.5(4) . . ? C17 C18 H18 119.8 . . ? C13 C18 H18 119.8 . . ? O4 C19 O1 120.0(4) . . ? O4 C19 C20 122.2(4) . . ? O1 C19 C20 117.8(4) . . ? C21 C20 C24 108.2(4) . . ? C21 C20 C19 123.6(4) . . ? C24 C20 C19 128.2(4) . . ? C21 C20 Fe1 69.6(2) . . ? C24 C20 Fe1 70.1(2) . . ? C19 C20 Fe1 124.7(3) . . ? C22 C21 C20 107.6(4) . . ? C22 C21 Fe1 70.3(2) . . ? C20 C21 Fe1 69.3(2) . . ? C22 C21 H21 126.2 . . ? C20 C21 H21 126.2 . . ? Fe1 C21 H21 126.2 . . ? C21 C22 C23 108.2(4) . . ? C21 C22 Fe1 69.0(2) . . ? C23 C22 Fe1 70.2(2) . . ? C21 C22 H22 125.9 . . ? C23 C22 H22 125.9 . . ? Fe1 C22 H22 125.9 . . ? C24 C23 C22 108.2(4) . . ? C24 C23 Fe1 69.2(2) . . ? C22 C23 Fe1 69.3(2) . . ? C24 C23 H23 125.9 . . ? C22 C23 H23 125.9 . . ? Fe1 C23 H23 125.9 . . ? C23 C24 C20 107.8(4) . . ? C23 C24 Fe1 70.5(2) . . ? C20 C24 Fe1 69.0(2) . . ? C23 C24 H24 126.1 . . ? C20 C24 H24 126.1 . . ? Fe1 C24 H24 126.1 . . ? C26 C25 C29 107.5(4) . . ? C26 C25 Fe1 69.7(2) . . ? C29 C25 Fe1 69.4(2) . . ? C26 C25 H25 126.2 . . ? C29 C25 H25 126.2 . . ? Fe1 C25 H25 126.2 . . ? C25 C26 C27 108.7(4) . . ? C25 C26 Fe1 69.6(2) . . ? C27 C26 Fe1 70.0(2) . . ? C25 C26 H26 125.7 . . ? C27 C26 H26 125.7 . . ? Fe1 C26 H26 125.7 . . ? C28 C27 C26 108.0(4) . . ? C28 C27 Fe1 70.1(2) . . ? C26 C27 Fe1 69.3(2) . . ? C28 C27 H27 126.0 . . ? C26 C27 H27 126.0 . . ? Fe1 C27 H27 126.0 . . ? C27 C28 C29 108.0(4) . . ? C27 C28 Fe1 69.4(2) . . ? C29 C28 Fe1 68.9(2) . . ? C27 C28 H28 126.0 . . ? C29 C28 H28 126.0 . . ? Fe1 C28 H28 126.0 . . ? C28 C29 C25 107.8(4) . . ? C28 C29 C30 127.3(4) . . ? C25 C29 C30 124.9(4) . . ? C28 C29 Fe1 70.3(2) . . ? C25 C29 Fe1 69.4(2) . . ? C30 C29 Fe1 124.6(3) . . ? O3 C30 O2 121.8(4) . . ? O3 C30 C29 123.1(4) . . ? O2 C30 C29 115.1(4) . . ? C36 C31 C32 118.7(4) . . ? C36 C31 Sn2 122.1(3) . . ? C32 C31 Sn2 119.2(3) . . ? C33 C32 C31 120.9(4) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C34 C33 C32 119.7(4) . . ? C34 C33 H33 120.2 . . ? C32 C33 H33 120.2 . . ? C35 C34 C33 120.1(4) . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C34 C35 C36 120.2(4) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C31 C36 C35 120.5(4) . . ? C31 C36 H36 119.7 . . ? C35 C36 H36 119.7 . . ? C38 C37 C42 119.6(4) . . ? C38 C37 Sn2 121.3(3) . . ? C42 C37 Sn2 119.0(3) . . ? C37 C38 C39 120.2(4) . . ? C37 C38 H38 119.9 . . ? C39 C38 H38 119.9 . . ? C40 C39 C38 119.3(4) . . ? C40 C39 H39 120.3 . . ? C38 C39 H39 120.3 . . ? C41 C40 C39 120.7(4) . . ? C41 C40 H40 119.6 . . ? C39 C40 H40 119.6 . . ? C40 C41 C42 119.7(4) . . ? C40 C41 H41 120.2 . . ? C42 C41 H41 120.2 . . ? C37 C42 C41 120.4(4) . . ? C37 C42 H42 119.8 . . ? C41 C42 H42 119.8 . . ? C44 C43 C48 118.4(4) . . ? C44 C43 Sn2 120.9(3) . . ? C48 C43 Sn2 120.7(3) . . ? C43 C44 C45 121.5(4) . . ? C43 C44 H44 119.2 . . ? C45 C44 H44 119.2 . . ? C44 C45 C46 119.1(5) . . ? C44 C45 H45 120.4 . . ? C46 C45 H45 120.4 . . ? C47 C46 C45 120.0(4) . . ? C47 C46 H46 120.0 . . ? C45 C46 H46 120.0 . . ? C46 C47 C48 120.7(5) . . ? C46 C47 H47 119.6 . . ? C48 C47 H47 119.6 . . ? C43 C48 C47 120.3(4) . . ? C43 C48 H48 119.9 . . ? C47 C48 H48 119.9 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.416 _refine_diff_density_min -0.730 _refine_diff_density_rms 0.155 #===END data_compound3 _database_code_depnum_ccdc_archive 'CCDC 752065' #TrackingRef 'Cif.cif' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H52 Fe N2 O4 Sn2, 2(O H2)' _chemical_formula_sum 'C60 H56 Fe N2 O6 Sn2' _chemical_formula_weight 1194.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_HALL '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.111(5) _cell_length_b 10.333(5) _cell_length_c 13.756(5) _cell_angle_alpha 79.132(5) _cell_angle_beta 82.046(5) _cell_angle_gamma 65.732(5) _cell_volume 1283.7(10) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3343 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 27.90 _exptl_crystal_description platelet _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.545 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 604 _exptl_absorpt_coefficient_mu 1.299 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6967 _exptl_absorpt_correction_T_max 0.7812 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7702 _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_sigmaI/netI 0.0495 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 27.00 _reflns_number_total 5394 _reflns_number_gt 4716 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+7.5915P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5394 _refine_ls_number_parameters 323 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0550 _refine_ls_R_factor_gt 0.0441 _refine_ls_wR_factor_ref 0.1348 _refine_ls_wR_factor_gt 0.1074 _refine_ls_goodness_of_fit_ref 1.125 _refine_ls_restrained_S_all 1.125 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.62906(4) 0.13963(4) 0.21773(3) 0.01834(12) Uani 1 1 d . . . Fe1 Fe 0.5000 0.5000 0.5000 0.0178(2) Uani 1 2 d S . . O1 O 0.7733(4) 0.3219(4) 0.2817(3) 0.0317(9) Uani 1 1 d . . . O2 O 0.5472(4) 0.3398(4) 0.2748(3) 0.0243(8) Uani 1 1 d . . . O3 O 0.0411(7) 0.5473(10) 0.4021(7) 0.130(4) Uani 1 1 d . . . N1 N 0.7118(5) -0.0932(5) 0.1545(3) 0.0195(9) Uani 1 1 d . . . C1 C 0.7008(6) -0.0983(5) 0.0580(4) 0.0201(10) Uani 1 1 d . . . H1 H 0.6665 -0.0103 0.0142 0.024 Uiso 1 1 calc R . . C2 C 0.7359(6) -0.2223(6) 0.0203(4) 0.0219(10) Uani 1 1 d . . . H2 H 0.7283 -0.2192 -0.0482 0.026 Uiso 1 1 calc R . . C3 C 0.7833(5) -0.3542(6) 0.0830(4) 0.0207(10) Uani 1 1 d . . . C4 C 0.8200(6) -0.4926(6) 0.0463(5) 0.0278(12) Uani 1 1 d . . . H4A H 0.7356 -0.5185 0.0588 0.042 Uiso 1 1 calc R . . H4B H 0.9019 -0.5680 0.0810 0.042 Uiso 1 1 calc R . . H4C H 0.8468 -0.4823 -0.0252 0.042 Uiso 1 1 calc R . . C5 C 0.7925(6) -0.3496(5) 0.1824(4) 0.0209(10) Uani 1 1 d . . . H5 H 0.8243 -0.4360 0.2280 0.025 Uiso 1 1 calc R . . C6 C 0.7556(6) -0.2198(6) 0.2145(4) 0.0228(11) Uani 1 1 d . . . H6 H 0.7614 -0.2198 0.2828 0.027 Uiso 1 1 calc R . . C7 C 0.7007(5) 0.2118(5) 0.0724(4) 0.0178(10) Uani 1 1 d . . . C8 C 0.5964(6) 0.3008(6) 0.0065(4) 0.0235(11) Uani 1 1 d . . . H8 H 0.4964 0.3326 0.0285 0.028 Uiso 1 1 calc R . . C9 C 0.6363(6) 0.3443(6) -0.0914(4) 0.0284(12) Uani 1 1 d . . . H9 H 0.5641 0.4056 -0.1356 0.034 Uiso 1 1 calc R . . C10 C 0.7816(6) 0.2975(6) -0.1233(4) 0.0274(12) Uani 1 1 d . . . H10 H 0.8093 0.3253 -0.1902 0.033 Uiso 1 1 calc R . . C11 C 0.8875(6) 0.2103(6) -0.0586(4) 0.0218(11) Uani 1 1 d . . . H11 H 0.9875 0.1805 -0.0803 0.026 Uiso 1 1 calc R . . C12 C 0.8466(6) 0.1668(5) 0.0380(4) 0.0195(10) Uani 1 1 d . . . H12 H 0.9194 0.1050 0.0818 0.023 Uiso 1 1 calc R . . C13 C 0.4114(5) 0.1491(6) 0.2275(4) 0.0213(10) Uani 1 1 d . . . C14 C 0.2955(6) 0.2818(6) 0.2352(4) 0.0270(12) Uani 1 1 d . . . H14 H 0.3145 0.3634 0.2387 0.032 Uiso 1 1 calc R . . C15 C 0.1516(7) 0.2946(7) 0.2376(4) 0.0336(14) Uani 1 1 d . . . H15 H 0.0736 0.3854 0.2412 0.040 Uiso 1 1 calc R . . C16 C 0.1228(6) 0.1764(7) 0.2350(4) 0.0313(13) Uani 1 1 d . . . H16 H 0.0252 0.1850 0.2379 0.038 Uiso 1 1 calc R . . C17 C 0.2362(6) 0.0455(7) 0.2281(4) 0.0297(13) Uani 1 1 d . . . H17 H 0.2163 -0.0360 0.2259 0.036 Uiso 1 1 calc R . . C18 C 0.3790(6) 0.0316(6) 0.2243(4) 0.0234(11) Uani 1 1 d . . . H18 H 0.4558 -0.0595 0.2194 0.028 Uiso 1 1 calc R . . C19 C 0.7635(6) 0.0153(5) 0.3364(4) 0.0212(10) Uani 1 1 d . . . C20 C 0.9125(7) -0.0470(9) 0.3232(5) 0.0450(18) Uani 1 1 d . . . H20 H 0.9580 -0.0346 0.2589 0.054 Uiso 1 1 calc R . . C21 C 0.9978(8) -0.1267(11) 0.4006(6) 0.068(3) Uani 1 1 d . . . H21 H 1.1006 -0.1701 0.3895 0.082 Uiso 1 1 calc R . . C22 C 0.9313(8) -0.1433(11) 0.4960(5) 0.067(3) Uani 1 1 d . . . H22 H 0.9890 -0.1941 0.5506 0.080 Uiso 1 1 calc R . . C23 C 0.7821(8) -0.0854(8) 0.5099(5) 0.0448(17) Uani 1 1 d . . . H23 H 0.7360 -0.0998 0.5736 0.054 Uiso 1 1 calc R . . C24 C 0.6988(6) -0.0051(6) 0.4295(4) 0.0275(12) Uani 1 1 d . . . H24 H 0.5958 0.0361 0.4393 0.033 Uiso 1 1 calc R . . C25 C 0.6434(6) 0.3784(5) 0.3002(4) 0.0216(11) Uani 1 1 d . . . C26 C 0.5800(6) 0.5045(6) 0.3554(4) 0.0244(11) Uani 1 1 d . . . C27 C 0.6632(6) 0.5440(6) 0.4135(4) 0.0290(12) Uani 1 1 d . . . H27 H 0.7697 0.4937 0.4227 0.035 Uiso 1 1 calc R . . C28 C 0.5655(7) 0.6673(6) 0.4544(4) 0.0288(12) Uani 1 1 d . . . H28 H 0.5911 0.7184 0.4990 0.035 Uiso 1 1 calc R . . C29 C 0.4246(7) 0.7050(6) 0.4234(4) 0.0314(13) Uani 1 1 d . . . H29 H 0.3344 0.7872 0.4422 0.038 Uiso 1 1 calc R . . C30 C 0.4329(6) 0.6050(5) 0.3621(4) 0.0240(11) Uani 1 1 d . . . H30 H 0.3502 0.6051 0.3297 0.029 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.02145(19) 0.01788(19) 0.01578(19) -0.00224(13) -0.00008(13) -0.00832(14) Fe1 0.0199(5) 0.0178(5) 0.0162(5) -0.0041(4) -0.0002(4) -0.0076(4) O1 0.028(2) 0.027(2) 0.042(3) -0.0138(18) 0.0119(18) -0.0140(17) O2 0.033(2) 0.0214(18) 0.0224(19) -0.0072(15) -0.0026(16) -0.0122(16) O3 0.044(4) 0.176(8) 0.191(9) -0.163(8) -0.012(4) -0.007(4) N1 0.020(2) 0.021(2) 0.019(2) -0.0017(17) 0.0003(17) -0.0102(17) C1 0.027(3) 0.018(2) 0.018(2) 0.000(2) -0.003(2) -0.012(2) C2 0.028(3) 0.025(3) 0.016(2) -0.005(2) 0.002(2) -0.013(2) C3 0.017(2) 0.024(3) 0.024(3) -0.003(2) 0.000(2) -0.011(2) C4 0.030(3) 0.022(3) 0.035(3) -0.009(2) -0.003(2) -0.012(2) C5 0.026(3) 0.014(2) 0.022(3) 0.000(2) -0.001(2) -0.009(2) C6 0.024(3) 0.027(3) 0.019(3) -0.004(2) -0.003(2) -0.011(2) C7 0.023(2) 0.017(2) 0.017(2) -0.0030(19) 0.0018(19) -0.012(2) C8 0.022(3) 0.026(3) 0.017(3) -0.001(2) -0.003(2) -0.005(2) C9 0.033(3) 0.026(3) 0.024(3) 0.003(2) -0.004(2) -0.012(2) C10 0.038(3) 0.023(3) 0.021(3) -0.001(2) 0.001(2) -0.013(2) C11 0.022(3) 0.023(3) 0.024(3) -0.003(2) 0.003(2) -0.014(2) C12 0.024(3) 0.017(2) 0.018(2) -0.0027(19) -0.003(2) -0.007(2) C13 0.019(2) 0.023(3) 0.015(2) 0.000(2) 0.0019(19) -0.003(2) C14 0.026(3) 0.031(3) 0.020(3) -0.009(2) 0.001(2) -0.007(2) C15 0.030(3) 0.037(3) 0.023(3) -0.003(3) -0.005(2) -0.002(3) C16 0.020(3) 0.048(4) 0.017(3) -0.001(2) 0.005(2) -0.009(3) C17 0.029(3) 0.046(3) 0.022(3) 0.001(3) -0.002(2) -0.025(3) C18 0.025(3) 0.021(3) 0.021(3) 0.002(2) -0.001(2) -0.008(2) C19 0.030(3) 0.020(2) 0.021(3) -0.001(2) -0.005(2) -0.017(2) C20 0.030(3) 0.083(5) 0.020(3) 0.009(3) -0.006(2) -0.026(3) C21 0.025(3) 0.129(8) 0.030(4) 0.016(5) -0.007(3) -0.021(4) C22 0.036(4) 0.113(7) 0.024(4) 0.016(4) -0.012(3) -0.011(4) C23 0.046(4) 0.055(4) 0.014(3) 0.003(3) 0.003(3) -0.006(3) C24 0.030(3) 0.027(3) 0.020(3) -0.004(2) -0.003(2) -0.004(2) C25 0.032(3) 0.018(2) 0.020(3) -0.004(2) 0.006(2) -0.017(2) C26 0.029(3) 0.031(3) 0.016(2) -0.004(2) 0.003(2) -0.016(2) C27 0.031(3) 0.033(3) 0.033(3) -0.010(3) 0.005(2) -0.023(3) C28 0.048(4) 0.028(3) 0.025(3) -0.009(2) 0.003(2) -0.029(3) C29 0.044(3) 0.020(3) 0.024(3) -0.003(2) -0.001(2) -0.007(2) C30 0.036(3) 0.020(2) 0.011(2) -0.001(2) -0.005(2) -0.006(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 C19 2.133(5) . ? Sn1 C7 2.136(5) . ? Sn1 O2 2.146(4) . ? Sn1 C13 2.149(5) . ? Sn1 N1 2.485(4) . ? Fe1 C26 2.041(5) . ? Fe1 C26 2.041(5) 2_666 ? Fe1 C30 2.052(5) . ? Fe1 C30 2.052(5) 2_666 ? Fe1 C27 2.053(6) . ? Fe1 C27 2.053(6) 2_666 ? Fe1 C29 2.057(6) . ? Fe1 C29 2.057(6) 2_666 ? Fe1 C28 2.058(5) 2_666 ? Fe1 C28 2.058(5) . ? O1 C25 1.210(7) . ? O2 C25 1.301(6) . ? N1 C6 1.344(7) . ? N1 C1 1.360(7) . ? C1 C2 1.364(7) . ? C1 H1 0.9500 . ? C2 C3 1.402(7) . ? C2 H2 0.9500 . ? C3 C5 1.395(7) . ? C3 C4 1.490(7) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.378(7) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.390(7) . ? C7 C12 1.393(7) . ? C8 C9 1.395(8) . ? C8 H8 0.9500 . ? C9 C10 1.379(8) . ? C9 H9 0.9500 . ? C10 C11 1.386(8) . ? C10 H10 0.9500 . ? C11 C12 1.383(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.391(7) . ? C13 C14 1.402(7) . ? C14 C15 1.401(8) . ? C14 H14 0.9500 . ? C15 C16 1.375(9) . ? C15 H15 0.9500 . ? C16 C17 1.377(9) . ? C16 H16 0.9500 . ? C17 C18 1.385(8) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.375(8) . ? C19 C24 1.375(8) . ? C20 C21 1.376(9) . ? C20 H20 0.9500 . ? C21 C22 1.404(10) . ? C21 H21 0.9500 . ? C22 C23 1.375(10) . ? C22 H22 0.9500 . ? C23 C24 1.400(8) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.496(7) . ? C26 C30 1.424(8) . ? C26 C27 1.450(8) . ? C27 C28 1.414(8) . ? C27 H27 1.0000 . ? C28 C29 1.419(9) . ? C28 H28 1.0000 . ? C29 C30 1.422(8) . ? C29 H29 1.0000 . ? C30 H30 1.0000 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C19 Sn1 C7 126.4(2) . . ? C19 Sn1 O2 96.28(17) . . ? C7 Sn1 O2 97.86(16) . . ? C19 Sn1 C13 118.04(19) . . ? C7 Sn1 C13 113.52(19) . . ? O2 Sn1 C13 89.54(17) . . ? C19 Sn1 N1 84.40(17) . . ? C7 Sn1 N1 83.97(16) . . ? O2 Sn1 N1 177.07(14) . . ? C13 Sn1 N1 87.64(17) . . ? C26 Fe1 C26 179.999(2) . 2_666 ? C26 Fe1 C30 40.7(2) . . ? C26 Fe1 C30 139.3(2) 2_666 . ? C26 Fe1 C30 139.3(2) . 2_666 ? C26 Fe1 C30 40.7(2) 2_666 2_666 ? C30 Fe1 C30 179.999(2) . 2_666 ? C26 Fe1 C27 41.5(2) . . ? C26 Fe1 C27 138.5(2) 2_666 . ? C30 Fe1 C27 68.9(2) . . ? C30 Fe1 C27 111.1(2) 2_666 . ? C26 Fe1 C27 138.5(2) . 2_666 ? C26 Fe1 C27 41.5(2) 2_666 2_666 ? C30 Fe1 C27 111.1(2) . 2_666 ? C30 Fe1 C27 68.9(2) 2_666 2_666 ? C27 Fe1 C27 179.999(1) . 2_666 ? C26 Fe1 C29 68.2(2) . . ? C26 Fe1 C29 111.8(2) 2_666 . ? C30 Fe1 C29 40.5(2) . . ? C30 Fe1 C29 139.5(2) 2_666 . ? C27 Fe1 C29 68.1(3) . . ? C27 Fe1 C29 111.9(3) 2_666 . ? C26 Fe1 C29 111.8(2) . 2_666 ? C26 Fe1 C29 68.2(2) 2_666 2_666 ? C30 Fe1 C29 139.5(2) . 2_666 ? C30 Fe1 C29 40.5(2) 2_666 2_666 ? C27 Fe1 C29 111.9(3) . 2_666 ? C27 Fe1 C29 68.1(3) 2_666 2_666 ? C29 Fe1 C29 180.0(2) . 2_666 ? C26 Fe1 C28 111.6(2) . 2_666 ? C26 Fe1 C28 68.4(2) 2_666 2_666 ? C30 Fe1 C28 111.8(2) . 2_666 ? C30 Fe1 C28 68.2(2) 2_666 2_666 ? C27 Fe1 C28 139.8(2) . 2_666 ? C27 Fe1 C28 40.2(2) 2_666 2_666 ? C29 Fe1 C28 139.7(3) . 2_666 ? C29 Fe1 C28 40.3(3) 2_666 2_666 ? C26 Fe1 C28 68.4(2) . . ? C26 Fe1 C28 111.6(2) 2_666 . ? C30 Fe1 C28 68.2(2) . . ? C30 Fe1 C28 111.8(2) 2_666 . ? C27 Fe1 C28 40.2(2) . . ? C27 Fe1 C28 139.8(2) 2_666 . ? C29 Fe1 C28 40.3(3) . . ? C29 Fe1 C28 139.7(3) 2_666 . ? C28 Fe1 C28 179.999(1) 2_666 . ? C25 O2 Sn1 116.5(3) . . ? C6 N1 C1 115.9(4) . . ? C6 N1 Sn1 122.5(3) . . ? C1 N1 Sn1 121.2(3) . . ? N1 C1 C2 123.9(5) . . ? N1 C1 H1 118.0 . . ? C2 C1 H1 118.0 . . ? C1 C2 C3 119.8(5) . . ? C1 C2 H2 120.1 . . ? C3 C2 H2 120.1 . . ? C5 C3 C2 116.5(5) . . ? C5 C3 C4 121.3(5) . . ? C2 C3 C4 122.1(5) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 C3 120.0(5) . . ? C6 C5 H5 120.0 . . ? C3 C5 H5 120.0 . . ? N1 C6 C5 123.7(5) . . ? N1 C6 H6 118.2 . . ? C5 C6 H6 118.2 . . ? C8 C7 C12 118.2(5) . . ? C8 C7 Sn1 118.4(4) . . ? C12 C7 Sn1 123.3(4) . . ? C7 C8 C9 121.1(5) . . ? C7 C8 H8 119.5 . . ? C9 C8 H8 119.5 . . ? C10 C9 C8 119.4(5) . . ? C10 C9 H9 120.3 . . ? C8 C9 H9 120.3 . . ? C9 C10 C11 120.5(5) . . ? C9 C10 H10 119.7 . . ? C11 C10 H10 119.7 . . ? C12 C11 C10 119.5(5) . . ? C12 C11 H11 120.2 . . ? C10 C11 H11 120.2 . . ? C11 C12 C7 121.3(5) . . ? C11 C12 H12 119.4 . . ? C7 C12 H12 119.4 . . ? C18 C13 C14 118.1(5) . . ? C18 C13 Sn1 123.7(4) . . ? C14 C13 Sn1 118.2(4) . . ? C15 C14 C13 120.3(6) . . ? C15 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C16 C15 C14 120.3(6) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C15 C16 C17 119.7(5) . . ? C15 C16 H16 120.2 . . ? C17 C16 H16 120.2 . . ? C16 C17 C18 120.7(6) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C17 C18 C13 120.9(5) . . ? C17 C18 H18 119.5 . . ? C13 C18 H18 119.5 . . ? C20 C19 C24 118.6(5) . . ? C20 C19 Sn1 122.5(4) . . ? C24 C19 Sn1 118.9(4) . . ? C19 C20 C21 121.8(6) . . ? C19 C20 H20 119.1 . . ? C21 C20 H20 119.1 . . ? C20 C21 C22 119.3(7) . . ? C20 C21 H21 120.4 . . ? C22 C21 H21 120.4 . . ? C23 C22 C21 119.6(6) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C22 C23 C24 119.5(6) . . ? C22 C23 H23 120.3 . . ? C24 C23 H23 120.3 . . ? C19 C24 C23 121.1(6) . . ? C19 C24 H24 119.4 . . ? C23 C24 H24 119.4 . . ? O1 C25 O2 125.3(5) . . ? O1 C25 C26 120.7(5) . . ? O2 C25 C26 114.0(5) . . ? C30 C26 C27 107.9(5) . . ? C30 C26 C25 128.1(5) . . ? C27 C26 C25 124.1(5) . . ? C30 C26 Fe1 70.1(3) . . ? C27 C26 Fe1 69.7(3) . . ? C25 C26 Fe1 125.4(4) . . ? C28 C27 C26 107.2(5) . . ? C28 C27 Fe1 70.1(3) . . ? C26 C27 Fe1 68.8(3) . . ? C28 C27 H27 126.4 . . ? C26 C27 H27 126.4 . . ? Fe1 C27 H27 126.4 . . ? C27 C28 C29 108.7(5) . . ? C27 C28 Fe1 69.7(3) . . ? C29 C28 Fe1 69.8(3) . . ? C27 C28 H28 125.6 . . ? C29 C28 H28 125.6 . . ? Fe1 C28 H28 125.6 . . ? C28 C29 C30 108.5(5) . . ? C28 C29 Fe1 69.9(3) . . ? C30 C29 Fe1 69.6(3) . . ? C28 C29 H29 125.8 . . ? C30 C29 H29 125.8 . . ? Fe1 C29 H29 125.8 . . ? C29 C30 C26 107.7(5) . . ? C29 C30 Fe1 69.9(3) . . ? C26 C30 Fe1 69.2(3) . . ? C29 C30 H30 126.1 . . ? C26 C30 H30 126.1 . . ? Fe1 C30 H30 126.1 . . ? _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 1.744 _refine_diff_density_min -1.169 _refine_diff_density_rms 0.170 #===END data_compound4 _database_code_depnum_ccdc_archive 'CCDC 752066' #TrackingRef 'Cif.cif' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C58 H46 Fe N2 O4 Sn2' _chemical_formula_sum 'C58 H46 Fe N2 O4 Sn2' _chemical_formula_weight 1128.20 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_HALL '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2266(7) _cell_length_b 14.7774(11) _cell_length_c 17.3468(13) _cell_angle_alpha 69.3520(10) _cell_angle_beta 84.6920(10) _cell_angle_gamma 75.7710(10) _cell_volume 2377.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7233 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 28.31 _exptl_crystal_description platelet _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.576 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1132 _exptl_absorpt_coefficient_mu 1.394 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7679 _exptl_absorpt_correction_T_max 0.7679 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14233 _diffrn_reflns_av_R_equivalents 0.0204 _diffrn_reflns_av_sigmaI/netI 0.0431 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.26 _diffrn_reflns_theta_max 27.00 _reflns_number_total 9983 _reflns_number_gt 8719 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+12.1003P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9983 _refine_ls_number_parameters 604 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0508 _refine_ls_R_factor_gt 0.0405 _refine_ls_wR_factor_ref 0.1491 _refine_ls_wR_factor_gt 0.1050 _refine_ls_goodness_of_fit_ref 1.173 _refine_ls_restrained_S_all 1.173 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C -0.0692(5) 0.2891(3) 0.3236(3) 0.0124(9) Uani 1 1 d . . . C2 C 0.2950(5) 0.2330(3) 0.4564(3) 0.0165(9) Uani 1 1 d . . . C3 C 0.2050(5) 0.2924(4) 0.4946(3) 0.0200(10) Uani 1 1 d . . . H3 H 0.1140 0.3181 0.4766 0.024 Uiso 1 1 calc R . . C4 C 0.2471(6) 0.3143(4) 0.5586(3) 0.0243(11) Uani 1 1 d . . . H4 H 0.1847 0.3540 0.5845 0.029 Uiso 1 1 calc R . . C5 C 0.3797(6) 0.2786(4) 0.5846(3) 0.0288(12) Uani 1 1 d . . . H5 H 0.4087 0.2949 0.6276 0.035 Uiso 1 1 calc R . . C6 C 0.4703(6) 0.2189(4) 0.5480(3) 0.0254(11) Uani 1 1 d . . . H6 H 0.5614 0.1941 0.5658 0.030 Uiso 1 1 calc R . . C7 C 0.4267(6) 0.1953(4) 0.4843(3) 0.0246(11) Uani 1 1 d . . . H7 H 0.4883 0.1531 0.4602 0.030 Uiso 1 1 calc R . . C8 C 0.1767(5) 0.0596(3) 0.3969(3) 0.0169(9) Uani 1 1 d . . . C9 C 0.2019(5) -0.0012(4) 0.4796(3) 0.0190(10) Uani 1 1 d . . . H9 H 0.2393 0.0220 0.5152 0.023 Uiso 1 1 calc R . . C10 C 0.1732(6) -0.0941(4) 0.5100(3) 0.0256(11) Uani 1 1 d . . . H10 H 0.1906 -0.1342 0.5661 0.031 Uiso 1 1 calc R . . C11 C 0.1192(5) -0.1284(4) 0.4586(4) 0.0268(12) Uani 1 1 d . . . H11 H 0.0995 -0.1923 0.4796 0.032 Uiso 1 1 calc R . . C12 C 0.0935(5) -0.0707(4) 0.3773(3) 0.0225(11) Uani 1 1 d . . . H12 H 0.0569 -0.0950 0.3422 0.027 Uiso 1 1 calc R . . C13 C 0.1214(5) 0.0232(4) 0.3467(3) 0.0207(10) Uani 1 1 d . . . H13 H 0.1024 0.0631 0.2908 0.025 Uiso 1 1 calc R . . C14 C 0.2537(5) 0.3006(3) 0.2381(3) 0.0139(9) Uani 1 1 d . . . C15 C 0.1995(5) 0.3021(4) 0.1669(3) 0.0199(10) Uani 1 1 d . . . H15 H 0.1478 0.2555 0.1701 0.024 Uiso 1 1 calc R . . C16 C 0.2206(6) 0.3716(4) 0.0906(3) 0.0234(11) Uani 1 1 d . . . H16 H 0.1810 0.3736 0.0424 0.028 Uiso 1 1 calc R . . C17 C 0.3015(6) 0.4396(4) 0.0851(4) 0.0273(12) Uani 1 1 d . . . H17 H 0.3177 0.4861 0.0332 0.033 Uiso 1 1 calc R . . C18 C 0.3552(6) 0.4374(4) 0.1547(3) 0.0269(12) Uani 1 1 d . . . H18 H 0.4086 0.4830 0.1512 0.032 Uiso 1 1 calc R . . C19 C 0.3329(5) 0.3690(4) 0.2313(3) 0.0215(10) Uani 1 1 d . . . H19 H 0.3713 0.3685 0.2793 0.026 Uiso 1 1 calc R . . C20 C 0.4754(5) 0.0242(4) 0.3169(3) 0.0211(10) Uani 1 1 d . . . H20 H 0.4017 -0.0072 0.3320 0.025 Uiso 1 1 calc R . . C21 C 0.5877(5) -0.0211(4) 0.2820(3) 0.0221(11) Uani 1 1 d . . . H21 H 0.5900 -0.0814 0.2732 0.027 Uiso 1 1 calc R . . C22 C 0.6971(5) 0.0232(4) 0.2599(3) 0.0175(10) Uani 1 1 d . . . C23 C 0.8190(5) -0.0239(4) 0.2228(3) 0.0180(10) Uani 1 1 d . . . C24 C 0.8570(5) -0.1261(4) 0.2435(4) 0.0225(11) Uani 1 1 d . . . H24 H 0.8034 -0.1672 0.2804 0.027 Uiso 1 1 calc R . . C25 C 0.9743(5) -0.1677(4) 0.2098(3) 0.0214(11) Uani 1 1 d . . . H25 H 0.9996 -0.2380 0.2253 0.026 Uiso 1 1 calc R . . C26 C 1.0139(5) -0.0161(4) 0.1333(3) 0.0235(11) Uani 1 1 d . . . H26 H 1.0654 0.0231 0.0926 0.028 Uiso 1 1 calc R . . C27 C 0.9003(5) 0.0325(4) 0.1655(3) 0.0220(11) Uani 1 1 d . . . H27 H 0.8777 0.1029 0.1489 0.026 Uiso 1 1 calc R . . C28 C 0.6880(5) 0.1103(3) 0.2747(3) 0.0188(10) Uani 1 1 d . . . H28 H 0.7612 0.1423 0.2611 0.023 Uiso 1 1 calc R . . C29 C 0.5710(5) 0.1507(4) 0.3095(3) 0.0198(10) Uani 1 1 d . . . H29 H 0.5662 0.2109 0.3190 0.024 Uiso 1 1 calc R . . C30 C 1.2743(5) -0.3010(3) 0.2556(3) 0.0150(9) Uani 1 1 d . . . C31 C 1.3009(5) -0.2816(4) 0.3249(3) 0.0196(10) Uani 1 1 d . . . H31 H 1.3266 -0.2218 0.3185 0.024 Uiso 1 1 calc R . . C32 C 1.2897(6) -0.3499(4) 0.4040(3) 0.0256(11) Uani 1 1 d . . . H32 H 1.3091 -0.3362 0.4508 0.031 Uiso 1 1 calc R . . C33 C 1.2514(6) -0.4361(4) 0.4148(3) 0.0284(12) Uani 1 1 d . . . H33 H 1.2452 -0.4822 0.4686 0.034 Uiso 1 1 calc R . . C34 C 1.2215(6) -0.4558(4) 0.3464(3) 0.0250(11) Uani 1 1 d . . . H34 H 1.1921 -0.5144 0.3535 0.030 Uiso 1 1 calc R . . C35 C 1.2350(5) -0.3886(4) 0.2666(3) 0.0203(10) Uani 1 1 d . . . H35 H 1.2172 -0.4031 0.2200 0.024 Uiso 1 1 calc R . . C36 C 1.2323(5) -0.2503(4) 0.0416(3) 0.0182(10) Uani 1 1 d . . . C37 C 1.3291(5) -0.2810(4) -0.0132(3) 0.0207(10) Uani 1 1 d . . . H37 H 1.4216 -0.2833 -0.0078 0.025 Uiso 1 1 calc R . . C38 C 1.2889(6) -0.3080(4) -0.0756(3) 0.0256(11) Uani 1 1 d . . . H38 H 1.3541 -0.3274 -0.1129 0.031 Uiso 1 1 calc R . . C39 C 1.1547(6) -0.3065(4) -0.0833(3) 0.0265(12) Uani 1 1 d . . . H39 H 1.1281 -0.3257 -0.1252 0.032 Uiso 1 1 calc R . . C40 C 1.0610(6) -0.2773(4) -0.0302(3) 0.0289(12) Uani 1 1 d . . . H40 H 0.9689 -0.2760 -0.0356 0.035 Uiso 1 1 calc R . . C41 C 1.0989(6) -0.2493(4) 0.0319(3) 0.0254(11) Uani 1 1 d . . . H41 H 1.0320 -0.2292 0.0681 0.031 Uiso 1 1 calc R . . C42 C 1.3284(5) -0.0607(3) 0.0884(3) 0.0146(9) Uani 1 1 d . . . C43 C 1.3080(5) -0.0059(4) 0.0047(3) 0.0203(10) Uani 1 1 d . . . H43 H 1.2918 -0.0377 -0.0312 0.024 Uiso 1 1 calc R . . C44 C 1.3108(6) 0.0938(4) -0.0271(3) 0.0248(11) Uani 1 1 d . . . H44 H 1.2967 0.1296 -0.0842 0.030 Uiso 1 1 calc R . . C45 C 1.3341(5) 0.1410(4) 0.0247(4) 0.0262(12) Uani 1 1 d . . . H45 H 1.3343 0.2096 0.0035 0.031 Uiso 1 1 calc R . . C46 C 1.3571(6) 0.0877(4) 0.1074(4) 0.0260(12) Uani 1 1 d . . . H46 H 1.3750 0.1195 0.1429 0.031 Uiso 1 1 calc R . . C47 C 1.3539(5) -0.0125(4) 0.1389(3) 0.0212(10) Uani 1 1 d . . . H47 H 1.3696 -0.0483 0.1959 0.025 Uiso 1 1 calc R . . C48 C 1.5833(5) -0.2879(3) 0.1746(3) 0.0159(9) Uani 1 1 d . . . C49 C 1.7172(5) -0.3543(3) 0.1770(3) 0.0150(9) Uani 1 1 d . . . C50 C 1.7578(5) -0.4233(4) 0.1334(3) 0.0203(10) Uani 1 1 d . . . H50 H 1.7053 -0.4310 0.0947 0.024 Uiso 1 1 calc R . . C51 C 1.8916(5) -0.4785(4) 0.1592(4) 0.0268(12) Uani 1 1 d . . . H51 H 1.9439 -0.5291 0.1400 0.032 Uiso 1 1 calc R . . C52 C 1.9329(5) -0.4456(4) 0.2176(4) 0.0319(14) Uani 1 1 d . . . H52 H 2.0178 -0.4699 0.2444 0.038 Uiso 1 1 calc R . . C53 C 1.8258(5) -0.3694(4) 0.2299(3) 0.0234(11) Uani 1 1 d . . . H53 H 1.8264 -0.3348 0.2667 0.028 Uiso 1 1 calc R . . C54 C 1.6446(5) -0.5188(4) 0.3642(3) 0.0236(11) Uani 1 1 d . . . H54 H 1.6026 -0.4709 0.3890 0.028 Uiso 1 1 calc R . . C55 C 1.7772(5) -0.5808(4) 0.3800(3) 0.0175(10) Uani 1 1 d . . . H55 H 1.8399 -0.5807 0.4171 0.021 Uiso 1 1 calc R . . C56 C 1.8000(5) -0.6426(4) 0.3310(3) 0.0165(9) Uani 1 1 d . . . C57 C 1.6826(5) -0.6188(4) 0.2835(3) 0.0194(10) Uani 1 1 d . . . H57 H 1.6705 -0.6486 0.2450 0.023 Uiso 1 1 calc R . . C58 C 1.5865(5) -0.5430(4) 0.3034(3) 0.0210(11) Uani 1 1 d . . . H58 H 1.4989 -0.5133 0.2805 0.025 Uiso 1 1 calc R . . Sn1 Sn 0.22062(3) 0.20215(2) 0.358323(19) 0.01428(10) Uani 1 1 d . . . Sn2 Sn 1.30116(3) -0.20759(2) 0.133169(19) 0.01474(10) Uani 1 1 d . . . Fe1 Fe 1.76120(7) -0.49708(5) 0.25798(4) 0.01538(16) Uani 1 1 d . . . N1 N 0.4637(4) 0.1090(3) 0.3306(2) 0.0172(8) Uani 1 1 d . . . N2 N 1.0547(4) -0.1145(3) 0.1564(3) 0.0182(8) Uani 1 1 d . . . O1 O 0.0250(3) 0.2867(2) 0.3713(2) 0.0165(7) Uani 1 1 d . . . O2 O -0.0544(4) 0.2405(3) 0.2780(2) 0.0203(7) Uani 1 1 d . . . O3 O 1.4993(3) -0.2913(2) 0.1245(2) 0.0173(7) Uani 1 1 d . . . O4 O 1.5563(4) -0.2325(2) 0.2162(2) 0.0176(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.017(2) 0.009(2) 0.009(2) 0.0001(16) 0.0039(16) -0.0056(17) C2 0.021(2) 0.011(2) 0.019(2) -0.0058(18) 0.0004(19) -0.0060(18) C3 0.027(3) 0.016(2) 0.014(2) -0.0057(19) 0.0085(19) -0.0018(19) C4 0.033(3) 0.019(3) 0.020(3) -0.007(2) -0.002(2) -0.003(2) C5 0.043(3) 0.030(3) 0.019(3) -0.014(2) 0.000(2) -0.012(3) C6 0.028(3) 0.026(3) 0.024(3) -0.009(2) -0.006(2) -0.009(2) C7 0.024(3) 0.028(3) 0.026(3) -0.014(2) 0.001(2) -0.007(2) C8 0.017(2) 0.012(2) 0.021(2) -0.0056(19) -0.0010(18) -0.0009(17) C9 0.025(3) 0.018(2) 0.014(2) -0.0042(19) 0.0040(19) -0.007(2) C10 0.027(3) 0.019(3) 0.025(3) -0.003(2) 0.007(2) -0.004(2) C11 0.022(3) 0.023(3) 0.039(3) -0.015(2) 0.010(2) -0.009(2) C12 0.027(3) 0.017(2) 0.030(3) -0.013(2) 0.004(2) -0.010(2) C13 0.017(2) 0.019(2) 0.026(3) -0.011(2) 0.004(2) -0.0001(19) C14 0.019(2) 0.009(2) 0.010(2) 0.0003(16) 0.0015(17) -0.0031(17) C15 0.017(2) 0.025(3) 0.019(2) -0.008(2) 0.0062(19) -0.009(2) C16 0.031(3) 0.032(3) 0.006(2) -0.003(2) -0.0034(19) -0.008(2) C17 0.028(3) 0.026(3) 0.024(3) -0.004(2) 0.004(2) -0.008(2) C18 0.029(3) 0.022(3) 0.028(3) -0.003(2) 0.007(2) -0.012(2) C19 0.026(3) 0.020(2) 0.016(2) -0.0017(19) 0.000(2) -0.007(2) C20 0.014(2) 0.025(3) 0.024(3) -0.009(2) 0.0002(19) -0.0043(19) C21 0.024(3) 0.019(2) 0.025(3) -0.008(2) 0.004(2) -0.008(2) C22 0.014(2) 0.017(2) 0.018(2) -0.0059(19) 0.0001(18) 0.0031(18) C23 0.012(2) 0.021(2) 0.023(2) -0.009(2) 0.0021(18) -0.0042(18) C24 0.015(2) 0.015(2) 0.038(3) -0.010(2) 0.008(2) -0.0063(19) C25 0.014(2) 0.022(3) 0.032(3) -0.015(2) 0.010(2) -0.0049(19) C26 0.022(3) 0.022(3) 0.022(3) -0.007(2) 0.008(2) -0.002(2) C27 0.021(3) 0.015(2) 0.019(2) 0.0016(19) 0.004(2) 0.0014(19) C28 0.016(2) 0.014(2) 0.025(3) -0.0047(19) 0.0047(19) -0.0069(18) C29 0.019(2) 0.018(2) 0.026(3) -0.013(2) 0.012(2) -0.0081(19) C30 0.015(2) 0.011(2) 0.013(2) -0.0012(17) 0.0073(17) 0.0002(17) C31 0.032(3) 0.017(2) 0.014(2) -0.0054(19) 0.0064(19) -0.014(2) C32 0.035(3) 0.029(3) 0.013(2) -0.003(2) -0.001(2) -0.014(2) C33 0.040(3) 0.026(3) 0.019(3) -0.011(2) 0.013(2) -0.008(2) C34 0.030(3) 0.023(3) 0.021(3) -0.002(2) 0.008(2) -0.016(2) C35 0.023(3) 0.024(3) 0.015(2) -0.005(2) -0.0001(19) -0.009(2) C36 0.020(2) 0.017(2) 0.018(2) -0.0077(19) -0.0001(19) -0.0023(19) C37 0.022(3) 0.028(3) 0.015(2) -0.012(2) 0.0001(19) -0.002(2) C38 0.035(3) 0.020(3) 0.021(3) -0.007(2) -0.001(2) -0.005(2) C39 0.043(3) 0.025(3) 0.018(3) -0.008(2) -0.006(2) -0.015(2) C40 0.032(3) 0.035(3) 0.022(3) -0.005(2) -0.003(2) -0.017(2) C41 0.026(3) 0.029(3) 0.026(3) -0.014(2) 0.001(2) -0.009(2) C42 0.015(2) 0.010(2) 0.015(2) -0.0048(17) -0.0012(17) 0.0057(17) C43 0.027(3) 0.019(2) 0.012(2) -0.0006(19) 0.0065(19) -0.007(2) C44 0.027(3) 0.024(3) 0.021(3) -0.003(2) 0.000(2) -0.009(2) C45 0.023(3) 0.021(3) 0.032(3) -0.006(2) 0.004(2) -0.006(2) C46 0.037(3) 0.019(3) 0.030(3) -0.014(2) 0.003(2) -0.014(2) C47 0.027(3) 0.022(3) 0.015(2) -0.008(2) 0.0036(19) -0.004(2) C48 0.019(2) 0.015(2) 0.012(2) -0.0008(18) 0.0037(17) -0.0091(18) C49 0.011(2) 0.014(2) 0.019(2) -0.0019(18) 0.0021(17) -0.0069(17) C50 0.026(3) 0.017(2) 0.011(2) 0.0011(18) 0.0106(19) -0.006(2) C51 0.020(3) 0.021(3) 0.031(3) -0.005(2) 0.015(2) -0.002(2) C52 0.011(2) 0.021(3) 0.051(4) 0.002(3) -0.003(2) 0.000(2) C53 0.025(3) 0.021(3) 0.026(3) -0.005(2) -0.004(2) -0.012(2) C54 0.022(3) 0.022(3) 0.028(3) -0.011(2) 0.007(2) -0.006(2) C55 0.020(2) 0.016(2) 0.013(2) -0.0032(18) -0.0013(18) -0.0018(18) C56 0.018(2) 0.016(2) 0.015(2) -0.0053(18) 0.0050(18) -0.0049(18) C57 0.016(2) 0.013(2) 0.027(3) -0.005(2) 0.0054(19) -0.0062(18) C58 0.012(2) 0.017(2) 0.026(3) 0.003(2) 0.0020(19) -0.0040(18) Sn1 0.01673(18) 0.01338(17) 0.01271(17) -0.00450(12) 0.00084(12) -0.00372(12) Sn2 0.01664(18) 0.01480(17) 0.01344(17) -0.00534(13) 0.00099(12) -0.00440(12) Fe1 0.0132(3) 0.0134(3) 0.0178(3) -0.0032(3) 0.0025(3) -0.0039(3) N1 0.021(2) 0.0135(19) 0.0143(19) -0.0030(16) -0.0003(16) -0.0019(16) N2 0.020(2) 0.017(2) 0.017(2) -0.0070(16) -0.0005(16) 0.0000(16) O1 0.0153(16) 0.0143(16) 0.0181(17) -0.0050(13) -0.0036(13) 0.0005(13) O2 0.0256(19) 0.0148(17) 0.0192(18) -0.0044(14) 0.0030(14) -0.0057(14) O3 0.0146(16) 0.0171(17) 0.0169(17) -0.0040(13) -0.0007(13) -0.0004(13) O4 0.0228(18) 0.0110(16) 0.0185(17) -0.0054(13) 0.0011(14) -0.0031(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O2 1.220(6) . ? C1 O1 1.314(6) . ? C1 C56 1.490(6) 1_365 ? C2 C7 1.386(7) . ? C2 C3 1.400(7) . ? C2 Sn1 2.153(5) . ? C3 C4 1.390(7) . ? C3 H3 0.9500 . ? C4 C5 1.384(8) . ? C4 H4 0.9500 . ? C5 C6 1.388(8) . ? C5 H5 0.9500 . ? C6 C7 1.407(7) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C13 1.393(7) . ? C8 C9 1.406(7) . ? C8 Sn1 2.121(5) . ? C9 C10 1.381(7) . ? C9 H9 0.9500 . ? C10 C11 1.380(8) . ? C10 H10 0.9500 . ? C11 C12 1.377(8) . ? C11 H11 0.9500 . ? C12 C13 1.392(7) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C15 1.391(7) . ? C14 C19 1.411(7) . ? C14 Sn1 2.134(4) . ? C15 C16 1.396(7) . ? C15 H15 0.9500 . ? C16 C17 1.424(8) . ? C16 H16 0.9500 . ? C17 C18 1.359(8) . ? C17 H17 0.9500 . ? C18 C19 1.396(7) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 N1 1.332(7) . ? C20 C21 1.383(7) . ? C20 H20 0.9500 . ? C21 C22 1.389(7) . ? C21 H21 0.9500 . ? C22 C28 1.378(7) . ? C22 C23 1.481(7) . ? C23 C24 1.384(7) . ? C23 C27 1.406(7) . ? C24 C25 1.386(7) . ? C24 H24 0.9500 . ? C25 N2 1.347(6) . ? C25 H25 0.9500 . ? C26 N2 1.331(7) . ? C26 C27 1.390(7) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C29 1.387(7) . ? C28 H28 0.9500 . ? C29 N1 1.347(6) . ? C29 H29 0.9500 . ? C30 C35 1.391(7) . ? C30 C31 1.396(7) . ? C30 Sn2 2.122(4) . ? C31 C32 1.402(7) . ? C31 H31 0.9500 . ? C32 C33 1.369(8) . ? C32 H32 0.9500 . ? C33 C34 1.393(8) . ? C33 H33 0.9500 . ? C34 C35 1.408(7) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 C41 1.386(7) . ? C36 C37 1.414(7) . ? C36 Sn2 2.133(5) . ? C37 C38 1.403(7) . ? C37 H37 0.9500 . ? C38 C39 1.385(8) . ? C38 H38 0.9500 . ? C39 C40 1.367(8) . ? C39 H39 0.9500 . ? C40 C41 1.398(8) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C42 C47 1.384(7) . ? C42 C43 1.396(6) . ? C42 Sn2 2.112(5) . ? C43 C44 1.385(7) . ? C43 H43 0.9500 . ? C44 C45 1.383(8) . ? C44 H44 0.9500 . ? C45 C46 1.382(8) . ? C45 H45 0.9500 . ? C46 C47 1.393(7) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C48 O4 1.240(6) . ? C48 O3 1.299(6) . ? C48 C49 1.470(7) . ? C49 C53 1.432(7) . ? C49 C50 1.436(7) . ? C49 Fe1 2.046(5) . ? C50 C51 1.430(7) . ? C50 Fe1 2.047(5) . ? C50 H50 0.9500 . ? C51 C52 1.404(9) . ? C51 Fe1 2.053(5) . ? C51 H51 0.9500 . ? C52 C53 1.426(8) . ? C52 Fe1 2.051(5) . ? C52 H52 0.9500 . ? C53 Fe1 2.035(5) . ? C53 H53 0.9500 . ? C54 C55 1.426(7) . ? C54 C58 1.443(8) . ? C54 Fe1 2.070(5) . ? C54 H54 0.9500 . ? C55 C56 1.421(7) . ? C55 Fe1 2.038(5) . ? C55 H55 0.9500 . ? C56 C57 1.419(7) . ? C56 C1 1.490(6) 1_745 ? C56 Fe1 2.035(5) . ? C57 C58 1.416(7) . ? C57 Fe1 2.040(5) . ? C57 H57 0.9500 . ? C58 Fe1 2.057(5) . ? C58 H58 0.9500 . ? Sn1 O1 2.121(3) . ? Sn2 O3 2.121(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 C1 O1 124.8(4) . . ? O2 C1 C56 122.2(4) . 1_365 ? O1 C1 C56 113.0(4) . 1_365 ? C7 C2 C3 118.7(5) . . ? C7 C2 Sn1 123.2(4) . . ? C3 C2 Sn1 118.2(4) . . ? C4 C3 C2 120.7(5) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C5 C4 C3 120.3(5) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C4 C5 C6 119.9(5) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? C5 C6 C7 119.7(5) . . ? C5 C6 H6 120.1 . . ? C7 C6 H6 120.1 . . ? C2 C7 C6 120.7(5) . . ? C2 C7 H7 119.6 . . ? C6 C7 H7 119.6 . . ? C13 C8 C9 117.8(5) . . ? C13 C8 Sn1 124.6(4) . . ? C9 C8 Sn1 117.6(4) . . ? C10 C9 C8 121.2(5) . . ? C10 C9 H9 119.4 . . ? C8 C9 H9 119.4 . . ? C11 C10 C9 119.8(5) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? C12 C11 C10 120.6(5) . . ? C12 C11 H11 119.7 . . ? C10 C11 H11 119.7 . . ? C11 C12 C13 119.8(5) . . ? C11 C12 H12 120.1 . . ? C13 C12 H12 120.1 . . ? C12 C13 C8 121.0(5) . . ? C12 C13 H13 119.5 . . ? C8 C13 H13 119.5 . . ? C15 C14 C19 118.7(4) . . ? C15 C14 Sn1 123.6(3) . . ? C19 C14 Sn1 117.7(3) . . ? C14 C15 C16 120.5(5) . . ? C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C15 C16 C17 119.9(5) . . ? C15 C16 H16 120.1 . . ? C17 C16 H16 120.1 . . ? C18 C17 C16 119.4(5) . . ? C18 C17 H17 120.3 . . ? C16 C17 H17 120.3 . . ? C17 C18 C19 120.9(5) . . ? C17 C18 H18 119.5 . . ? C19 C18 H18 119.5 . . ? C18 C19 C14 120.6(5) . . ? C18 C19 H19 119.7 . . ? C14 C19 H19 119.7 . . ? N1 C20 C21 124.3(5) . . ? N1 C20 H20 117.8 . . ? C21 C20 H20 117.8 . . ? C20 C21 C22 118.8(5) . . ? C20 C21 H21 120.6 . . ? C22 C21 H21 120.6 . . ? C28 C22 C21 117.8(5) . . ? C28 C22 C23 122.2(5) . . ? C21 C22 C23 120.0(5) . . ? C24 C23 C27 117.4(5) . . ? C24 C23 C22 120.8(5) . . ? C27 C23 C22 121.9(5) . . ? C23 C24 C25 119.1(5) . . ? C23 C24 H24 120.5 . . ? C25 C24 H24 120.5 . . ? N2 C25 C24 124.0(5) . . ? N2 C25 H25 118.0 . . ? C24 C25 H25 118.0 . . ? N2 C26 C27 123.5(5) . . ? N2 C26 H26 118.2 . . ? C27 C26 H26 118.2 . . ? C26 C27 C23 119.2(5) . . ? C26 C27 H27 120.4 . . ? C23 C27 H27 120.4 . . ? C22 C28 C29 119.4(5) . . ? C22 C28 H28 120.3 . . ? C29 C28 H28 120.3 . . ? N1 C29 C28 123.5(4) . . ? N1 C29 H29 118.2 . . ? C28 C29 H29 118.2 . . ? C35 C30 C31 118.7(4) . . ? C35 C30 Sn2 117.9(4) . . ? C31 C30 Sn2 123.2(3) . . ? C30 C31 C32 120.3(5) . . ? C30 C31 H31 119.9 . . ? C32 C31 H31 119.9 . . ? C33 C32 C31 120.9(5) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C32 C33 C34 119.7(5) . . ? C32 C33 H33 120.2 . . ? C34 C33 H33 120.2 . . ? C33 C34 C35 119.8(5) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? C30 C35 C34 120.6(5) . . ? C30 C35 H35 119.7 . . ? C34 C35 H35 119.7 . . ? C41 C36 C37 117.9(5) . . ? C41 C36 Sn2 124.3(4) . . ? C37 C36 Sn2 117.8(4) . . ? C38 C37 C36 120.1(5) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? C39 C38 C37 120.5(5) . . ? C39 C38 H38 119.7 . . ? C37 C38 H38 119.7 . . ? C40 C39 C38 119.5(5) . . ? C40 C39 H39 120.3 . . ? C38 C39 H39 120.3 . . ? C39 C40 C41 120.9(5) . . ? C39 C40 H40 119.6 . . ? C41 C40 H40 119.6 . . ? C36 C41 C40 121.2(5) . . ? C36 C41 H41 119.4 . . ? C40 C41 H41 119.4 . . ? C47 C42 C43 117.7(4) . . ? C47 C42 Sn2 123.3(4) . . ? C43 C42 Sn2 118.7(4) . . ? C44 C43 C42 121.6(5) . . ? C44 C43 H43 119.2 . . ? C42 C43 H43 119.2 . . ? C45 C44 C43 119.8(5) . . ? C45 C44 H44 120.1 . . ? C43 C44 H44 120.1 . . ? C46 C45 C44 119.6(5) . . ? C46 C45 H45 120.2 . . ? C44 C45 H45 120.2 . . ? C45 C46 C47 120.3(5) . . ? C45 C46 H46 119.9 . . ? C47 C46 H46 119.9 . . ? C42 C47 C46 121.0(5) . . ? C42 C47 H47 119.5 . . ? C46 C47 H47 119.5 . . ? O4 C48 O3 124.0(5) . . ? O4 C48 C49 121.7(4) . . ? O3 C48 C49 114.3(4) . . ? C53 C49 C50 107.6(4) . . ? C53 C49 C48 125.9(5) . . ? C50 C49 C48 126.2(4) . . ? C53 C49 Fe1 69.0(3) . . ? C50 C49 Fe1 69.5(3) . . ? C48 C49 Fe1 121.9(3) . . ? C51 C50 C49 107.4(5) . . ? C51 C50 Fe1 69.8(3) . . ? C49 C50 Fe1 69.4(3) . . ? C51 C50 H50 126.3 . . ? C49 C50 H50 126.3 . . ? Fe1 C50 H50 126.0 . . ? C52 C51 C50 108.7(5) . . ? C52 C51 Fe1 69.9(3) . . ? C50 C51 Fe1 69.4(3) . . ? C52 C51 H51 125.6 . . ? C50 C51 H51 125.6 . . ? Fe1 C51 H51 126.7 . . ? C51 C52 C53 108.4(5) . . ? C51 C52 Fe1 70.1(3) . . ? C53 C52 Fe1 69.0(3) . . ? C51 C52 H52 125.8 . . ? C53 C52 H52 125.8 . . ? Fe1 C52 H52 126.8 . . ? C52 C53 C49 107.9(5) . . ? C52 C53 Fe1 70.2(3) . . ? C49 C53 Fe1 69.9(3) . . ? C52 C53 H53 126.0 . . ? C49 C53 H53 126.0 . . ? Fe1 C53 H53 125.4 . . ? C55 C54 C58 106.7(4) . . ? C55 C54 Fe1 68.5(3) . . ? C58 C54 Fe1 69.0(3) . . ? C55 C54 H54 126.6 . . ? C58 C54 H54 126.6 . . ? Fe1 C54 H54 127.4 . . ? C56 C55 C54 108.7(4) . . ? C56 C55 Fe1 69.5(3) . . ? C54 C55 Fe1 70.9(3) . . ? C56 C55 H55 125.7 . . ? C54 C55 H55 125.7 . . ? Fe1 C55 H55 125.6 . . ? C57 C56 C55 108.1(4) . . ? C57 C56 C1 126.3(4) . 1_745 ? C55 C56 C1 125.2(4) . 1_745 ? C57 C56 Fe1 69.8(3) . . ? C55 C56 Fe1 69.7(3) . . ? C1 C56 Fe1 120.3(3) 1_745 . ? C58 C57 C56 108.2(5) . . ? C58 C57 Fe1 70.4(3) . . ? C56 C57 Fe1 69.4(3) . . ? C58 C57 H57 125.9 . . ? C56 C57 H57 125.9 . . ? Fe1 C57 H57 125.9 . . ? C57 C58 C54 108.3(4) . . ? C57 C58 Fe1 69.1(3) . . ? C54 C58 Fe1 70.0(3) . . ? C57 C58 H58 125.8 . . ? C54 C58 H58 125.8 . . ? Fe1 C58 H58 126.5 . . ? O1 Sn1 C8 98.82(16) . . ? O1 Sn1 C14 94.44(15) . . ? C8 Sn1 C14 130.65(19) . . ? O1 Sn1 C2 90.93(16) . . ? C8 Sn1 C2 112.99(18) . . ? C14 Sn1 C2 114.08(18) . . ? C42 Sn2 O3 102.01(15) . . ? C42 Sn2 C30 130.11(18) . . ? O3 Sn2 C30 92.86(15) . . ? C42 Sn2 C36 113.34(18) . . ? O3 Sn2 C36 90.87(16) . . ? C30 Sn2 C36 113.74(19) . . ? C53 Fe1 C56 143.0(2) . . ? C53 Fe1 C55 113.3(2) . . ? C56 Fe1 C55 40.84(19) . . ? C53 Fe1 C57 175.8(2) . . ? C56 Fe1 C57 40.8(2) . . ? C55 Fe1 C57 68.6(2) . . ? C53 Fe1 C49 41.07(19) . . ? C56 Fe1 C49 175.13(19) . . ? C55 Fe1 C49 143.6(2) . . ? C57 Fe1 C49 135.3(2) . . ? C53 Fe1 C50 69.0(2) . . ? C56 Fe1 C50 134.6(2) . . ? C55 Fe1 C50 174.81(19) . . ? C57 Fe1 C50 109.4(2) . . ? C49 Fe1 C50 41.1(2) . . ? C53 Fe1 C52 40.8(2) . . ? C56 Fe1 C52 113.0(2) . . ? C55 Fe1 C52 110.0(2) . . ? C57 Fe1 C52 142.8(2) . . ? C49 Fe1 C52 68.64(19) . . ? C50 Fe1 C52 68.4(2) . . ? C53 Fe1 C51 68.3(2) . . ? C56 Fe1 C51 109.5(2) . . ? C55 Fe1 C51 134.9(2) . . ? C57 Fe1 C51 113.3(2) . . ? C49 Fe1 C51 68.6(2) . . ? C50 Fe1 C51 40.8(2) . . ? C52 Fe1 C51 40.0(3) . . ? C53 Fe1 C58 136.1(2) . . ? C56 Fe1 C58 68.31(19) . . ? C55 Fe1 C58 68.4(2) . . ? C57 Fe1 C58 40.4(2) . . ? C49 Fe1 C58 110.37(19) . . ? C50 Fe1 C58 113.5(2) . . ? C52 Fe1 C58 176.2(3) . . ? C51 Fe1 C58 143.5(2) . . ? C53 Fe1 C54 110.1(2) . . ? C56 Fe1 C54 68.6(2) . . ? C55 Fe1 C54 40.6(2) . . ? C57 Fe1 C54 68.7(2) . . ? C49 Fe1 C54 113.7(2) . . ? C50 Fe1 C54 143.8(2) . . ? C52 Fe1 C54 135.7(3) . . ? C51 Fe1 C54 174.8(2) . . ? C58 Fe1 C54 40.9(2) . . ? C20 N1 C29 116.1(4) . . ? C26 N2 C25 116.7(4) . . ? C1 O1 Sn1 116.5(3) . . ? C48 O3 Sn2 113.1(3) . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 1.439 _refine_diff_density_min -1.121 _refine_diff_density_rms 0.189 #===END data_compound5 _database_code_depnum_ccdc_archive 'CCDC 752067' #TrackingRef 'Cif.cif' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C61 H52 Fe N2 O4 Sn2, C H2 Cl2' _chemical_formula_sum 'C62 H54 Cl2 Fe N2 O4 Sn2' _chemical_formula_weight 1255.20 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_HALL '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2811(9) _cell_length_b 14.0206(12) _cell_length_c 20.0124(17) _cell_angle_alpha 81.910(2) _cell_angle_beta 81.559(2) _cell_angle_gamma 72.000(2) _cell_volume 2699.8(4) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 4220 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 25.94 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.544 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1264 _exptl_absorpt_coefficient_mu 1.332 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6907 _exptl_absorpt_correction_T_max 0.7765 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16436 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_sigmaI/netI 0.0645 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 27.00 _reflns_number_total 11416 _reflns_number_gt 8703 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+10.3060P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11416 _refine_ls_number_parameters 658 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0708 _refine_ls_R_factor_gt 0.0498 _refine_ls_wR_factor_ref 0.1467 _refine_ls_wR_factor_gt 0.1108 _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_restrained_S_all 1.108 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.89567(4) 0.24744(3) 0.083808(18) 0.02037(11) Uani 1 1 d . . . Sn2 Sn 0.88791(4) 0.79946(3) 0.431403(18) 0.02258(11) Uani 1 1 d . . . Fe1 Fe 0.86875(9) 0.51693(6) 0.26366(4) 0.0275(2) Uani 1 1 d . . . Cl1 Cl 0.6562(2) 0.6707(2) 0.81984(12) 0.0838(9) Uani 1 1 d . . . Cl2 Cl 0.6460(3) 0.49113(19) 0.76563(16) 0.0996(10) Uani 1 1 d . . . O1 O 0.9498(4) 0.2888(3) 0.17226(18) 0.0245(8) Uani 1 1 d . . . O2 O 0.7248(4) 0.3266(3) 0.2066(2) 0.0290(9) Uani 1 1 d . . . O3 O 0.9135(4) 0.7229(3) 0.34480(19) 0.0290(9) Uani 1 1 d . . . O4 O 0.6846(4) 0.7650(3) 0.3442(2) 0.0356(10) Uani 1 1 d . . . N1 N 0.8506(5) -0.1040(4) -0.4584(2) 0.0270(11) Uani 1 1 d . . . N2 N 0.8317(5) 0.1984(3) -0.0248(2) 0.0229(10) Uani 1 1 d . . . C1 C 0.7898(7) -0.0051(4) -0.4625(3) 0.0295(13) Uani 1 1 d . . . H1 H 0.7936 0.0313 -0.5049 0.035 Uiso 1 1 calc R . . C2 C 0.7219(6) 0.0466(4) -0.4082(3) 0.0288(13) Uani 1 1 d . . . H2 H 0.6801 0.1157 -0.4147 0.035 Uiso 1 1 calc R . . C3 C 0.7157(6) -0.0042(5) -0.3437(3) 0.0267(12) Uani 1 1 d . . . C4 C 0.7842(6) -0.1065(4) -0.3382(3) 0.0257(12) Uani 1 1 d . . . H4 H 0.7873 -0.1438 -0.2959 0.031 Uiso 1 1 calc R . . C5 C 0.8478(6) -0.1527(4) -0.3958(3) 0.0281(13) Uani 1 1 d . . . H5 H 0.8913 -0.2218 -0.3909 0.034 Uiso 1 1 calc R . . C6 C 0.6338(6) 0.0496(5) -0.2846(3) 0.0294(13) Uani 1 1 d . . . H6A H 0.5768 0.0097 -0.2598 0.035 Uiso 1 1 calc R . . H6B H 0.5730 0.1135 -0.3017 0.035 Uiso 1 1 calc R . . C7 C 0.7216(6) 0.0699(4) -0.2349(3) 0.0239(12) Uani 1 1 d . . . H7A H 0.7811 0.0064 -0.2165 0.029 Uiso 1 1 calc R . . H7B H 0.7794 0.1095 -0.2593 0.029 Uiso 1 1 calc R . . C8 C 0.6301(6) 0.1267(5) -0.1766(3) 0.0301(13) Uani 1 1 d . . . H8A H 0.5701 0.1894 -0.1958 0.036 Uiso 1 1 calc R . . H8B H 0.5722 0.0866 -0.1531 0.036 Uiso 1 1 calc R . . C9 C 0.7058(6) 0.1502(4) -0.1258(3) 0.0245(12) Uani 1 1 d . . . C10 C 0.7227(7) 0.2447(5) -0.1276(3) 0.0359(15) Uani 1 1 d . . . H10 H 0.6922 0.2941 -0.1626 0.043 Uiso 1 1 calc R . . C11 C 0.7856(7) 0.2651(4) -0.0765(3) 0.0302(13) Uani 1 1 d . . . H11 H 0.7959 0.3291 -0.0787 0.036 Uiso 1 1 calc R . . C12 C 0.8200(6) 0.1055(4) -0.0243(3) 0.0238(12) Uani 1 1 d . . . H12 H 0.8548 0.0567 0.0103 0.029 Uiso 1 1 calc R . . C13 C 0.7586(5) 0.0793(4) -0.0728(3) 0.0214(11) Uani 1 1 d . . . H13 H 0.7523 0.0141 -0.0702 0.026 Uiso 1 1 calc R . . C14 C 1.1083(5) 0.2021(4) 0.0449(3) 0.0204(11) Uani 1 1 d . . . C15 C 1.2081(6) 0.1861(4) 0.0886(3) 0.0273(12) Uani 1 1 d . . . H15 H 1.1824 0.1975 0.1340 0.033 Uiso 1 1 calc R . . C16 C 1.3454(6) 0.1533(4) 0.0641(3) 0.0283(13) Uani 1 1 d . . . H16 H 1.4109 0.1432 0.0939 0.034 Uiso 1 1 calc R . . C17 C 1.3891(7) 0.1350(5) -0.0012(4) 0.0416(16) Uani 1 1 d . . . H17 H 1.4825 0.1120 -0.0158 0.050 Uiso 1 1 calc R . . C18 C 1.2927(7) 0.1511(6) -0.0456(4) 0.0432(17) Uani 1 1 d . . . H18 H 1.3212 0.1401 -0.0909 0.052 Uiso 1 1 calc R . . C19 C 1.1544(6) 0.1833(5) -0.0237(3) 0.0320(14) Uani 1 1 d . . . H19 H 1.0904 0.1928 -0.0543 0.038 Uiso 1 1 calc R . . C20 C 0.7831(6) 0.3955(4) 0.0494(3) 0.0266(12) Uani 1 1 d . . . C21 C 0.8487(7) 0.4561(4) 0.0063(3) 0.0322(14) Uani 1 1 d . . . H21 H 0.9410 0.4299 -0.0095 0.039 Uiso 1 1 calc R . . C22 C 0.7792(8) 0.5561(5) -0.0141(4) 0.0472(19) Uani 1 1 d . . . H22 H 0.8247 0.5959 -0.0435 0.057 Uiso 1 1 calc R . . C23 C 0.6415(9) 0.5958(5) 0.0098(4) 0.050(2) Uani 1 1 d . . . H23 H 0.5948 0.6625 -0.0033 0.060 Uiso 1 1 calc R . . C24 C 0.5747(8) 0.5365(5) 0.0526(4) 0.0453(18) Uani 1 1 d . . . H24 H 0.4826 0.5634 0.0685 0.054 Uiso 1 1 calc R . . C25 C 0.6425(6) 0.4375(5) 0.0724(3) 0.0311(13) Uani 1 1 d . . . H25 H 0.5955 0.3979 0.1010 0.037 Uiso 1 1 calc R . . C26 C 0.8232(6) 0.1258(4) 0.1320(2) 0.0195(11) Uani 1 1 d . . . C27 C 0.6888(6) 0.1262(5) 0.1396(3) 0.0342(14) Uani 1 1 d . . . H27 H 0.6224 0.1831 0.1231 0.041 Uiso 1 1 calc R . . C28 C 0.6501(7) 0.0447(5) 0.1708(4) 0.0431(17) Uani 1 1 d . . . H28 H 0.5582 0.0467 0.1744 0.052 Uiso 1 1 calc R . . C29 C 0.7440(8) -0.0402(5) 0.1971(3) 0.0385(16) Uani 1 1 d . . . H29 H 0.7155 -0.0942 0.2195 0.046 Uiso 1 1 calc R . . C30 C 0.8803(8) -0.0443(5) 0.1898(3) 0.0389(16) Uani 1 1 d . . . H30 H 0.9460 -0.1016 0.2062 0.047 Uiso 1 1 calc R . . C31 C 0.9179(7) 0.0391(4) 0.1576(3) 0.0301(13) Uani 1 1 d . . . H31 H 1.0101 0.0368 0.1529 0.036 Uiso 1 1 calc R . . C32 C 0.8425(6) 0.3262(4) 0.2137(3) 0.0261(12) Uani 1 1 d . . . C33 C 0.8668(6) 0.3711(4) 0.2715(3) 0.0266(12) Uani 1 1 d . . . C34 C 0.7624(7) 0.4253(4) 0.3192(3) 0.0337(14) Uani 1 1 d . . . H34 H 0.6634 0.4349 0.3218 0.040 Uiso 1 1 calc R . . C35 C 0.8296(8) 0.4621(5) 0.3623(3) 0.0385(16) Uani 1 1 d . . . H35 H 0.7831 0.5035 0.3993 0.046 Uiso 1 1 calc R . . C36 C 0.9720(7) 0.4336(4) 0.3428(3) 0.0369(16) Uani 1 1 d . . . H36 H 1.0415 0.4499 0.3640 0.044 Uiso 1 1 calc R . . C37 C 0.9966(6) 0.3770(4) 0.2859(3) 0.0304(13) Uani 1 1 d . . . H37 H 1.0865 0.3469 0.2612 0.036 Uiso 1 1 calc R . . C38 C 0.9623(8) 0.6245(5) 0.2243(3) 0.0408(17) Uani 1 1 d . . . H38 H 1.0501 0.6281 0.2356 0.049 Uiso 1 1 calc R . . C39 C 0.9451(10) 0.5730(5) 0.1713(3) 0.051(2) Uani 1 1 d . . . H39 H 1.0184 0.5350 0.1396 0.062 Uiso 1 1 calc R . . C40 C 0.8039(9) 0.5876(5) 0.1724(3) 0.049(2) Uani 1 1 d . . . H40 H 0.7624 0.5595 0.1419 0.058 Uiso 1 1 calc R . . C41 C 0.7308(8) 0.6443(5) 0.2262(3) 0.0403(17) Uani 1 1 d . . . H41 H 0.6309 0.6645 0.2383 0.048 Uiso 1 1 calc R . . C42 C 0.8300(7) 0.6683(4) 0.2589(3) 0.0312(14) Uani 1 1 d . . . C43 C 0.8012(7) 0.7240(4) 0.3204(3) 0.0275(13) Uani 1 1 d . . . C44 C 1.1065(6) 0.7501(4) 0.4347(3) 0.0240(12) Uani 1 1 d . . . C45 C 1.1644(6) 0.7385(5) 0.4948(3) 0.0318(14) Uani 1 1 d . . . H45 H 1.1080 0.7556 0.5347 0.038 Uiso 1 1 calc R . . C46 C 1.3057(7) 0.7015(5) 0.4957(4) 0.0420(16) Uani 1 1 d . . . H46 H 1.3428 0.6936 0.5365 0.050 Uiso 1 1 calc R . . C47 C 1.3925(7) 0.6761(5) 0.4374(4) 0.0387(16) Uani 1 1 d . . . H47 H 1.4873 0.6512 0.4381 0.046 Uiso 1 1 calc R . . C48 C 1.3347(6) 0.6888(5) 0.3792(4) 0.0402(16) Uani 1 1 d . . . H48 H 1.3924 0.6736 0.3394 0.048 Uiso 1 1 calc R . . C49 C 1.1931(7) 0.7234(4) 0.3755(3) 0.0328(14) Uani 1 1 d . . . H49 H 1.1574 0.7285 0.3346 0.039 Uiso 1 1 calc R . . C50 C 0.8039(5) 0.9461(4) 0.3851(2) 0.0190(11) Uani 1 1 d . . . C51 C 0.8904(6) 1.0057(4) 0.3611(3) 0.0228(11) Uani 1 1 d . . . H51 H 0.9836 0.9797 0.3662 0.027 Uiso 1 1 calc R . . C52 C 0.8414(6) 1.1025(4) 0.3300(3) 0.0275(13) Uani 1 1 d . . . H52 H 0.9012 1.1407 0.3139 0.033 Uiso 1 1 calc R . . C53 C 0.7025(6) 1.1417(4) 0.3230(3) 0.0298(13) Uani 1 1 d . . . H53 H 0.6683 1.2070 0.3027 0.036 Uiso 1 1 calc R . . C54 C 0.6144(6) 1.0843(4) 0.3458(3) 0.0301(13) Uani 1 1 d . . . H54 H 0.5212 1.1105 0.3406 0.036 Uiso 1 1 calc R . . C55 C 0.6652(6) 0.9872(4) 0.3768(3) 0.0268(12) Uani 1 1 d . . . H55 H 0.6052 0.9489 0.3922 0.032 Uiso 1 1 calc R . . C56 C 0.7794(6) 0.7095(4) 0.4971(3) 0.0272(12) Uani 1 1 d . . . C57 C 0.6564(6) 0.7492(5) 0.5375(3) 0.0279(12) Uani 1 1 d . . . H57 H 0.6182 0.8187 0.5370 0.033 Uiso 1 1 calc R . . C58 C 0.5917(6) 0.6860(5) 0.5779(3) 0.0333(14) Uani 1 1 d . . . H58 H 0.5104 0.7133 0.6049 0.040 Uiso 1 1 calc R . . C59 C 0.6454(7) 0.5823(5) 0.5791(3) 0.0332(14) Uani 1 1 d . . . H59 H 0.6001 0.5401 0.6061 0.040 Uiso 1 1 calc R . . C60 C 0.7668(7) 0.5426(5) 0.5397(3) 0.0320(13) Uani 1 1 d . . . H60 H 0.8045 0.4731 0.5403 0.038 Uiso 1 1 calc R . . C61 C 0.8326(6) 0.6060(4) 0.4995(3) 0.0253(12) Uani 1 1 d . . . H61 H 0.9149 0.5782 0.4733 0.030 Uiso 1 1 calc R . . C62 C 0.5980(7) 0.6211(6) 0.7585(3) 0.0424(16) Uani 1 1 d . . . H62A H 0.4984 0.6464 0.7620 0.051 Uiso 1 1 calc R . . H62B H 0.6334 0.6452 0.7138 0.051 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.0217(2) 0.0200(2) 0.02025(19) -0.00428(14) -0.00179(14) -0.00653(15) Sn2 0.0282(2) 0.0188(2) 0.0217(2) -0.00247(14) -0.00461(15) -0.00718(16) Fe1 0.0439(5) 0.0217(4) 0.0187(4) -0.0044(3) -0.0067(4) -0.0098(4) Cl1 0.0483(12) 0.153(3) 0.0650(14) -0.0548(16) 0.0051(10) -0.0366(15) Cl2 0.119(2) 0.0490(14) 0.099(2) 0.0063(13) 0.0100(18) 0.0051(15) O1 0.026(2) 0.027(2) 0.024(2) -0.0123(16) -0.0012(16) -0.0093(17) O2 0.035(2) 0.026(2) 0.029(2) -0.0056(17) -0.0024(18) -0.0122(18) O3 0.035(2) 0.031(2) 0.026(2) -0.0104(17) -0.0075(18) -0.0116(19) O4 0.035(3) 0.029(2) 0.042(3) -0.0083(19) -0.010(2) -0.0022(19) N1 0.036(3) 0.026(3) 0.022(2) -0.0048(19) -0.002(2) -0.013(2) N2 0.024(2) 0.027(3) 0.017(2) -0.0038(18) -0.0005(18) -0.006(2) C1 0.052(4) 0.022(3) 0.018(3) 0.000(2) -0.005(3) -0.016(3) C2 0.041(4) 0.023(3) 0.024(3) -0.004(2) -0.007(3) -0.010(3) C3 0.024(3) 0.040(3) 0.019(3) -0.014(2) 0.003(2) -0.012(3) C4 0.031(3) 0.033(3) 0.018(3) 0.001(2) -0.007(2) -0.016(3) C5 0.036(3) 0.023(3) 0.027(3) -0.002(2) -0.007(3) -0.008(3) C6 0.023(3) 0.046(4) 0.023(3) -0.016(3) 0.002(2) -0.012(3) C7 0.024(3) 0.034(3) 0.017(3) -0.009(2) -0.001(2) -0.010(2) C8 0.025(3) 0.037(3) 0.027(3) -0.014(3) -0.001(2) -0.004(3) C9 0.023(3) 0.026(3) 0.023(3) -0.009(2) 0.004(2) -0.006(2) C10 0.058(4) 0.025(3) 0.024(3) -0.007(2) -0.011(3) -0.006(3) C11 0.048(4) 0.024(3) 0.024(3) -0.001(2) -0.010(3) -0.016(3) C12 0.029(3) 0.018(3) 0.023(3) 0.000(2) -0.003(2) -0.006(2) C13 0.023(3) 0.018(3) 0.023(3) -0.009(2) -0.001(2) -0.005(2) C14 0.014(3) 0.015(3) 0.030(3) 0.000(2) -0.004(2) -0.002(2) C15 0.028(3) 0.025(3) 0.028(3) -0.008(2) 0.004(2) -0.007(2) C16 0.021(3) 0.018(3) 0.046(4) -0.004(2) -0.003(3) -0.006(2) C17 0.023(3) 0.035(4) 0.065(5) -0.017(3) 0.006(3) -0.005(3) C18 0.034(4) 0.051(4) 0.045(4) -0.021(3) 0.012(3) -0.012(3) C19 0.026(3) 0.043(4) 0.033(3) -0.010(3) 0.001(3) -0.018(3) C20 0.034(3) 0.020(3) 0.029(3) -0.003(2) -0.014(2) -0.007(2) C21 0.041(4) 0.024(3) 0.038(3) 0.002(3) -0.008(3) -0.020(3) C22 0.068(5) 0.032(4) 0.053(4) 0.011(3) -0.027(4) -0.029(4) C23 0.075(6) 0.020(3) 0.060(5) 0.000(3) -0.042(4) -0.006(3) C24 0.043(4) 0.038(4) 0.046(4) -0.013(3) -0.014(3) 0.008(3) C25 0.029(3) 0.029(3) 0.037(3) -0.002(3) -0.009(3) -0.008(3) C26 0.034(3) 0.015(3) 0.012(2) -0.0005(19) 0.000(2) -0.013(2) C27 0.031(3) 0.040(4) 0.037(3) 0.000(3) -0.004(3) -0.018(3) C28 0.040(4) 0.048(4) 0.051(4) 0.010(3) -0.018(3) -0.027(3) C29 0.065(5) 0.035(4) 0.024(3) -0.004(3) -0.002(3) -0.028(3) C30 0.055(4) 0.031(3) 0.032(3) 0.001(3) -0.011(3) -0.013(3) C31 0.040(4) 0.029(3) 0.021(3) -0.002(2) 0.001(2) -0.011(3) C32 0.028(3) 0.019(3) 0.033(3) -0.001(2) -0.006(2) -0.009(2) C33 0.040(3) 0.022(3) 0.018(3) -0.003(2) -0.002(2) -0.010(3) C34 0.047(4) 0.027(3) 0.025(3) -0.010(2) 0.010(3) -0.012(3) C35 0.073(5) 0.023(3) 0.019(3) -0.006(2) 0.001(3) -0.015(3) C36 0.059(4) 0.023(3) 0.031(3) 0.005(2) -0.029(3) -0.009(3) C37 0.035(3) 0.026(3) 0.032(3) -0.006(2) -0.010(3) -0.008(3) C38 0.065(5) 0.037(4) 0.028(3) -0.003(3) 0.009(3) -0.033(4) C39 0.102(7) 0.038(4) 0.021(3) -0.004(3) 0.002(4) -0.032(4) C40 0.094(6) 0.026(3) 0.029(3) 0.001(3) -0.028(4) -0.015(4) C41 0.061(5) 0.023(3) 0.039(4) -0.001(3) -0.030(3) -0.006(3) C42 0.055(4) 0.015(3) 0.026(3) 0.000(2) -0.009(3) -0.013(3) C43 0.045(4) 0.017(3) 0.019(3) 0.001(2) -0.009(3) -0.005(3) C44 0.026(3) 0.015(3) 0.030(3) -0.001(2) -0.002(2) -0.005(2) C45 0.026(3) 0.038(4) 0.030(3) 0.000(3) 0.000(2) -0.012(3) C46 0.046(4) 0.043(4) 0.039(4) 0.003(3) -0.010(3) -0.016(3) C47 0.029(3) 0.025(3) 0.061(4) 0.000(3) -0.010(3) -0.007(3) C48 0.025(3) 0.028(3) 0.063(5) 0.004(3) 0.005(3) -0.010(3) C49 0.045(4) 0.027(3) 0.031(3) -0.009(3) 0.004(3) -0.019(3) C50 0.028(3) 0.014(2) 0.014(2) -0.0034(19) -0.005(2) -0.003(2) C51 0.026(3) 0.024(3) 0.018(3) -0.005(2) -0.001(2) -0.007(2) C52 0.036(3) 0.023(3) 0.029(3) 0.000(2) -0.001(2) -0.017(3) C53 0.037(3) 0.021(3) 0.027(3) -0.004(2) 0.004(3) -0.005(3) C54 0.024(3) 0.026(3) 0.039(3) -0.008(3) -0.007(3) -0.002(2) C55 0.028(3) 0.027(3) 0.025(3) -0.005(2) -0.004(2) -0.006(2) C56 0.030(3) 0.028(3) 0.024(3) -0.006(2) -0.004(2) -0.008(3) C57 0.024(3) 0.027(3) 0.033(3) -0.010(2) -0.001(2) -0.006(2) C58 0.025(3) 0.036(4) 0.038(3) -0.012(3) 0.001(3) -0.006(3) C59 0.044(4) 0.035(3) 0.027(3) 0.000(3) -0.008(3) -0.021(3) C60 0.040(4) 0.023(3) 0.034(3) -0.006(2) -0.002(3) -0.009(3) C61 0.032(3) 0.016(3) 0.029(3) -0.002(2) -0.002(2) -0.008(2) C62 0.033(4) 0.058(5) 0.034(4) -0.006(3) -0.003(3) -0.011(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 C20 2.114(6) . ? Sn1 C26 2.122(5) . ? Sn1 O1 2.135(4) . ? Sn1 C14 2.137(5) . ? Sn1 N2 2.598(4) . ? Sn2 C50 2.105(5) . ? Sn2 O3 2.107(4) . ? Sn2 C56 2.130(6) . ? Sn2 C44 2.146(6) . ? Fe1 C42 2.025(6) . ? Fe1 C37 2.027(6) . ? Fe1 C41 2.033(6) . ? Fe1 C33 2.035(6) . ? Fe1 C38 2.039(6) . ? Fe1 C35 2.045(6) . ? Fe1 C34 2.047(6) . ? Fe1 C39 2.048(7) . ? Fe1 C40 2.050(6) . ? Fe1 C36 2.051(5) . ? Cl1 C62 1.750(7) . ? Cl2 C62 1.725(8) . ? O1 C32 1.295(7) . ? O2 C32 1.237(7) . ? O3 C43 1.313(7) . ? O4 C43 1.216(7) . ? N1 C1 1.329(7) . ? N1 C5 1.342(7) . ? N2 C11 1.330(7) . ? N2 C12 1.344(7) . ? C1 C2 1.371(8) . ? C1 H1 0.9300 . ? C2 C3 1.387(8) . ? C2 H2 0.9300 . ? C3 C4 1.386(8) . ? C3 C6 1.497(7) . ? C4 C5 1.379(8) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.544(7) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.536(7) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.495(8) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.382(8) . ? C9 C13 1.396(7) . ? C10 C11 1.391(8) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 C13 1.378(7) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.391(8) . ? C14 C19 1.419(8) . ? C15 C16 1.380(8) . ? C15 H15 0.9300 . ? C16 C17 1.351(9) . ? C16 H16 0.9300 . ? C17 C18 1.373(10) . ? C17 H17 0.9300 . ? C18 C19 1.376(9) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C21 1.377(8) . ? C20 C25 1.416(8) . ? C21 C22 1.396(9) . ? C21 H21 0.9300 . ? C22 C23 1.389(11) . ? C22 H22 0.9300 . ? C23 C24 1.370(11) . ? C23 H23 0.9300 . ? C24 C25 1.378(9) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.367(8) . ? C26 C31 1.388(8) . ? C27 C28 1.364(9) . ? C27 H27 0.9300 . ? C28 C29 1.374(10) . ? C28 H28 0.9300 . ? C29 C30 1.371(10) . ? C29 H29 0.9300 . ? C30 C31 1.389(8) . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? C32 C33 1.477(8) . ? C33 C34 1.429(8) . ? C33 C37 1.435(8) . ? C34 C35 1.417(9) . ? C34 H34 0.9800 . ? C35 C36 1.404(10) . ? C35 H35 0.9800 . ? C36 C37 1.426(8) . ? C36 H36 0.9800 . ? C37 H37 0.9800 . ? C38 C39 1.424(9) . ? C38 C42 1.426(9) . ? C38 H38 0.9800 . ? C39 C40 1.399(12) . ? C39 H39 0.9800 . ? C40 C41 1.410(10) . ? C40 H40 0.9800 . ? C41 C42 1.432(9) . ? C41 H41 0.9800 . ? C42 C43 1.494(8) . ? C44 C45 1.386(8) . ? C44 C49 1.394(8) . ? C45 C46 1.386(9) . ? C45 H45 0.9300 . ? C46 C47 1.378(10) . ? C46 H46 0.9300 . ? C47 C48 1.349(10) . ? C47 H47 0.9300 . ? C48 C49 1.394(9) . ? C48 H48 0.9300 . ? C49 H49 0.9300 . ? C50 C55 1.389(8) . ? C50 C51 1.393(7) . ? C51 C52 1.384(8) . ? C51 H51 0.9300 . ? C52 C53 1.384(8) . ? C52 H52 0.9300 . ? C53 C54 1.379(8) . ? C53 H53 0.9300 . ? C54 C55 1.388(8) . ? C54 H54 0.9300 . ? C55 H55 0.9300 . ? C56 C61 1.380(8) . ? C56 C57 1.398(8) . ? C57 C58 1.374(8) . ? C57 H57 0.9300 . ? C58 C59 1.385(9) . ? C58 H58 0.9300 . ? C59 C60 1.376(9) . ? C59 H59 0.9300 . ? C60 C61 1.381(8) . ? C60 H60 0.9300 . ? C61 H61 0.9300 . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C20 Sn1 C26 129.5(2) . . ? C20 Sn1 O1 95.17(18) . . ? C26 Sn1 O1 97.37(17) . . ? C20 Sn1 C14 115.4(2) . . ? C26 Sn1 C14 113.5(2) . . ? O1 Sn1 C14 89.56(18) . . ? C20 Sn1 N2 84.54(18) . . ? C26 Sn1 N2 83.33(17) . . ? O1 Sn1 N2 179.26(14) . . ? C14 Sn1 N2 89.95(18) . . ? C50 Sn2 O3 97.19(17) . . ? C50 Sn2 C56 126.9(2) . . ? O3 Sn2 C56 96.47(19) . . ? C50 Sn2 C44 116.5(2) . . ? O3 Sn2 C44 89.89(19) . . ? C56 Sn2 C44 114.6(2) . . ? C42 Fe1 C37 148.8(3) . . ? C42 Fe1 C41 41.3(2) . . ? C37 Fe1 C41 168.3(2) . . ? C42 Fe1 C33 168.7(3) . . ? C37 Fe1 C33 41.4(2) . . ? C41 Fe1 C33 129.5(3) . . ? C42 Fe1 C38 41.1(3) . . ? C37 Fe1 C38 115.7(3) . . ? C41 Fe1 C38 69.0(3) . . ? C33 Fe1 C38 149.0(3) . . ? C42 Fe1 C35 108.9(2) . . ? C37 Fe1 C35 68.0(3) . . ? C41 Fe1 C35 118.1(3) . . ? C33 Fe1 C35 68.2(2) . . ? C38 Fe1 C35 130.1(3) . . ? C42 Fe1 C34 129.8(3) . . ? C37 Fe1 C34 69.2(3) . . ? C41 Fe1 C34 108.4(3) . . ? C33 Fe1 C34 41.0(2) . . ? C38 Fe1 C34 168.7(2) . . ? C35 Fe1 C34 40.5(3) . . ? C42 Fe1 C39 69.0(3) . . ? C37 Fe1 C39 107.3(3) . . ? C41 Fe1 C39 68.7(3) . . ? C33 Fe1 C39 116.2(3) . . ? C38 Fe1 C39 40.8(3) . . ? C35 Fe1 C39 168.0(3) . . ? C34 Fe1 C39 149.6(3) . . ? C42 Fe1 C40 68.2(2) . . ? C37 Fe1 C40 129.7(3) . . ? C41 Fe1 C40 40.4(3) . . ? C33 Fe1 C40 108.8(2) . . ? C38 Fe1 C40 67.5(3) . . ? C35 Fe1 C40 151.3(3) . . ? C34 Fe1 C40 118.1(3) . . ? C39 Fe1 C40 39.9(3) . . ? C42 Fe1 C36 116.2(2) . . ? C37 Fe1 C36 40.9(2) . . ? C41 Fe1 C36 149.9(3) . . ? C33 Fe1 C36 69.1(2) . . ? C38 Fe1 C36 107.7(3) . . ? C35 Fe1 C36 40.1(3) . . ? C34 Fe1 C36 68.7(3) . . ? C39 Fe1 C36 129.3(3) . . ? C40 Fe1 C36 167.9(3) . . ? C32 O1 Sn1 111.9(3) . . ? C43 O3 Sn2 117.0(4) . . ? C1 N1 C5 115.7(5) . . ? C11 N2 C12 116.8(5) . . ? C11 N2 Sn1 123.3(4) . . ? C12 N2 Sn1 118.7(3) . . ? N1 C1 C2 124.3(5) . . ? N1 C1 H1 117.8 . . ? C2 C1 H1 117.8 . . ? C1 C2 C3 120.0(6) . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C4 C3 C2 116.3(5) . . ? C4 C3 C6 122.9(5) . . ? C2 C3 C6 120.8(6) . . ? C5 C4 C3 119.7(5) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? N1 C5 C4 123.9(5) . . ? N1 C5 H5 118.1 . . ? C4 C5 H5 118.1 . . ? C3 C6 C7 114.3(5) . . ? C3 C6 H6A 108.7 . . ? C7 C6 H6A 108.7 . . ? C3 C6 H6B 108.7 . . ? C7 C6 H6B 108.7 . . ? H6A C6 H6B 107.6 . . ? C8 C7 C6 111.0(4) . . ? C8 C7 H7A 109.4 . . ? C6 C7 H7A 109.4 . . ? C8 C7 H7B 109.4 . . ? C6 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? C9 C8 C7 115.1(5) . . ? C9 C8 H8A 108.5 . . ? C7 C8 H8A 108.5 . . ? C9 C8 H8B 108.5 . . ? C7 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C10 C9 C13 116.6(5) . . ? C10 C9 C8 121.6(5) . . ? C13 C9 C8 121.7(5) . . ? C9 C10 C11 119.5(5) . . ? C9 C10 H10 120.2 . . ? C11 C10 H10 120.2 . . ? N2 C11 C10 123.8(5) . . ? N2 C11 H11 118.1 . . ? C10 C11 H11 118.1 . . ? N2 C12 C13 122.9(5) . . ? N2 C12 H12 118.5 . . ? C13 C12 H12 118.5 . . ? C12 C13 C9 120.3(5) . . ? C12 C13 H13 119.9 . . ? C9 C13 H13 119.9 . . ? C15 C14 C19 117.4(5) . . ? C15 C14 Sn1 119.4(4) . . ? C19 C14 Sn1 123.2(4) . . ? C16 C15 C14 119.5(5) . . ? C16 C15 H15 120.3 . . ? C14 C15 H15 120.3 . . ? C17 C16 C15 123.0(6) . . ? C17 C16 H16 118.5 . . ? C15 C16 H16 118.5 . . ? C16 C17 C18 118.7(6) . . ? C16 C17 H17 120.7 . . ? C18 C17 H17 120.7 . . ? C17 C18 C19 120.7(6) . . ? C17 C18 H18 119.7 . . ? C19 C18 H18 119.7 . . ? C18 C19 C14 120.8(6) . . ? C18 C19 H19 119.6 . . ? C14 C19 H19 119.6 . . ? C21 C20 C25 118.0(5) . . ? C21 C20 Sn1 119.9(5) . . ? C25 C20 Sn1 122.0(4) . . ? C20 C21 C22 121.3(6) . . ? C20 C21 H21 119.4 . . ? C22 C21 H21 119.4 . . ? C23 C22 C21 119.6(6) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C24 C23 C22 119.9(6) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 120.7(7) . . ? C23 C24 H24 119.6 . . ? C25 C24 H24 119.6 . . ? C24 C25 C20 120.5(6) . . ? C24 C25 H25 119.8 . . ? C20 C25 H25 119.8 . . ? C27 C26 C31 117.0(5) . . ? C27 C26 Sn1 124.6(4) . . ? C31 C26 Sn1 118.4(4) . . ? C28 C27 C26 121.2(6) . . ? C28 C27 H27 119.4 . . ? C26 C27 H27 119.4 . . ? C27 C28 C29 121.5(6) . . ? C27 C28 H28 119.2 . . ? C29 C28 H28 119.2 . . ? C30 C29 C28 119.2(6) . . ? C30 C29 H29 120.4 . . ? C28 C29 H29 120.4 . . ? C29 C30 C31 118.5(6) . . ? C29 C30 H30 120.8 . . ? C31 C30 H30 120.8 . . ? C26 C31 C30 122.6(6) . . ? C26 C31 H31 118.7 . . ? C30 C31 H31 118.7 . . ? O2 C32 O1 123.7(5) . . ? O2 C32 C33 120.2(5) . . ? O1 C32 C33 116.1(5) . . ? C34 C33 C37 107.7(5) . . ? C34 C33 C32 125.5(6) . . ? C37 C33 C32 126.5(5) . . ? C34 C33 Fe1 69.9(3) . . ? C37 C33 Fe1 69.0(3) . . ? C32 C33 Fe1 121.9(4) . . ? C35 C34 C33 106.9(6) . . ? C35 C34 Fe1 69.7(4) . . ? C33 C34 Fe1 69.1(3) . . ? C35 C34 H34 126.5 . . ? C33 C34 H34 126.5 . . ? Fe1 C34 H34 126.5 . . ? C36 C35 C34 110.1(6) . . ? C36 C35 Fe1 70.2(3) . . ? C34 C35 Fe1 69.8(3) . . ? C36 C35 H35 124.9 . . ? C34 C35 H35 124.9 . . ? Fe1 C35 H35 124.9 . . ? C35 C36 C37 107.2(5) . . ? C35 C36 Fe1 69.7(3) . . ? C37 C36 Fe1 68.6(3) . . ? C35 C36 H36 126.4 . . ? C37 C36 H36 126.4 . . ? Fe1 C36 H36 126.4 . . ? C36 C37 C33 108.1(6) . . ? C36 C37 Fe1 70.4(3) . . ? C33 C37 Fe1 69.6(3) . . ? C36 C37 H37 125.9 . . ? C33 C37 H37 125.9 . . ? Fe1 C37 H37 125.9 . . ? C39 C38 C42 108.2(7) . . ? C39 C38 Fe1 69.9(4) . . ? C42 C38 Fe1 68.9(3) . . ? C39 C38 H38 125.9 . . ? C42 C38 H38 125.9 . . ? Fe1 C38 H38 125.9 . . ? C40 C39 C38 107.3(7) . . ? C40 C39 Fe1 70.1(4) . . ? C38 C39 Fe1 69.3(4) . . ? C40 C39 H39 126.4 . . ? C38 C39 H39 126.4 . . ? Fe1 C39 H39 126.4 . . ? C39 C40 C41 110.0(6) . . ? C39 C40 Fe1 70.0(4) . . ? C41 C40 Fe1 69.1(3) . . ? C39 C40 H40 124.9 . . ? C41 C40 H40 124.9 . . ? Fe1 C40 H40 124.9 . . ? C40 C41 C42 107.0(7) . . ? C40 C41 Fe1 70.4(4) . . ? C42 C41 Fe1 69.1(3) . . ? C40 C41 H41 126.5 . . ? C42 C41 H41 126.5 . . ? Fe1 C41 H41 126.5 . . ? C38 C42 C41 107.5(6) . . ? C38 C42 C43 126.1(6) . . ? C41 C42 C43 126.3(6) . . ? C38 C42 Fe1 70.0(3) . . ? C41 C42 Fe1 69.6(3) . . ? C43 C42 Fe1 123.2(4) . . ? O4 C43 O3 125.0(5) . . ? O4 C43 C42 122.0(6) . . ? O3 C43 C42 113.0(5) . . ? C45 C44 C49 118.7(5) . . ? C45 C44 Sn2 121.9(4) . . ? C49 C44 Sn2 119.3(4) . . ? C44 C45 C46 120.4(6) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C47 C46 C45 121.4(6) . . ? C47 C46 H46 119.3 . . ? C45 C46 H46 119.3 . . ? C48 C47 C46 117.5(6) . . ? C48 C47 H47 121.3 . . ? C46 C47 H47 121.3 . . ? C47 C48 C49 123.7(7) . . ? C47 C48 H48 118.2 . . ? C49 C48 H48 118.2 . . ? C44 C49 C48 118.3(6) . . ? C44 C49 H49 120.8 . . ? C48 C49 H49 120.8 . . ? C55 C50 C51 117.6(5) . . ? C55 C50 Sn2 123.2(4) . . ? C51 C50 Sn2 119.2(4) . . ? C52 C51 C50 121.9(5) . . ? C52 C51 H51 119.1 . . ? C50 C51 H51 119.1 . . ? C51 C52 C53 119.2(5) . . ? C51 C52 H52 120.4 . . ? C53 C52 H52 120.4 . . ? C54 C53 C52 120.3(5) . . ? C54 C53 H53 119.8 . . ? C52 C53 H53 119.8 . . ? C53 C54 C55 119.8(5) . . ? C53 C54 H54 120.1 . . ? C55 C54 H54 120.1 . . ? C54 C55 C50 121.2(5) . . ? C54 C55 H55 119.4 . . ? C50 C55 H55 119.4 . . ? C61 C56 C57 118.0(5) . . ? C61 C56 Sn2 118.2(4) . . ? C57 C56 Sn2 123.8(4) . . ? C58 C57 C56 120.2(6) . . ? C58 C57 H57 119.9 . . ? C56 C57 H57 119.9 . . ? C57 C58 C59 121.1(6) . . ? C57 C58 H58 119.4 . . ? C59 C58 H58 119.4 . . ? C60 C59 C58 119.0(6) . . ? C60 C59 H59 120.5 . . ? C58 C59 H59 120.5 . . ? C59 C60 C61 120.0(6) . . ? C59 C60 H60 120.0 . . ? C61 C60 H60 120.0 . . ? C56 C61 C60 121.7(6) . . ? C56 C61 H61 119.2 . . ? C60 C61 H61 119.2 . . ? Cl2 C62 Cl1 114.0(4) . . ? Cl2 C62 H62A 108.8 . . ? Cl1 C62 H62A 108.8 . . ? Cl2 C62 H62B 108.8 . . ? Cl1 C62 H62B 108.8 . . ? H62A C62 H62B 107.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C20 Sn1 O1 C32 62.8(4) . . . . ? C26 Sn1 O1 C32 -68.1(4) . . . . ? C14 Sn1 O1 C32 178.3(4) . . . . ? N2 Sn1 O1 C32 130(12) . . . . ? C50 Sn2 O3 C43 -66.4(4) . . . . ? C56 Sn2 O3 C43 62.1(4) . . . . ? C44 Sn2 O3 C43 176.8(4) . . . . ? C20 Sn1 N2 C11 16.1(5) . . . . ? C26 Sn1 N2 C11 146.9(5) . . . . ? O1 Sn1 N2 C11 -51(12) . . . . ? C14 Sn1 N2 C11 -99.4(5) . . . . ? C20 Sn1 N2 C12 -151.2(4) . . . . ? C26 Sn1 N2 C12 -20.4(4) . . . . ? O1 Sn1 N2 C12 142(12) . . . . ? C14 Sn1 N2 C12 93.3(4) . . . . ? C5 N1 C1 C2 -2.9(9) . . . . ? N1 C1 C2 C3 1.2(10) . . . . ? C1 C2 C3 C4 1.9(9) . . . . ? C1 C2 C3 C6 -175.7(5) . . . . ? C2 C3 C4 C5 -3.1(8) . . . . ? C6 C3 C4 C5 174.4(5) . . . . ? C1 N1 C5 C4 1.5(9) . . . . ? C3 C4 C5 N1 1.4(9) . . . . ? C4 C3 C6 C7 76.0(7) . . . . ? C2 C3 C6 C7 -106.7(6) . . . . ? C3 C6 C7 C8 179.1(5) . . . . ? C6 C7 C8 C9 -179.8(5) . . . . ? C7 C8 C9 C10 100.0(7) . . . . ? C7 C8 C9 C13 -82.5(7) . . . . ? C13 C9 C10 C11 -2.1(9) . . . . ? C8 C9 C10 C11 175.6(6) . . . . ? C12 N2 C11 C10 2.3(9) . . . . ? Sn1 N2 C11 C10 -165.2(5) . . . . ? C9 C10 C11 N2 0.0(10) . . . . ? C11 N2 C12 C13 -2.5(8) . . . . ? Sn1 N2 C12 C13 165.6(4) . . . . ? N2 C12 C13 C9 0.4(9) . . . . ? C10 C9 C13 C12 2.0(8) . . . . ? C8 C9 C13 C12 -175.7(5) . . . . ? C20 Sn1 C14 C15 112.2(4) . . . . ? C26 Sn1 C14 C15 -81.2(5) . . . . ? O1 Sn1 C14 C15 16.7(4) . . . . ? N2 Sn1 C14 C15 -163.9(4) . . . . ? C20 Sn1 C14 C19 -70.4(5) . . . . ? C26 Sn1 C14 C19 96.2(5) . . . . ? O1 Sn1 C14 C19 -165.9(5) . . . . ? N2 Sn1 C14 C19 13.5(5) . . . . ? C19 C14 C15 C16 0.1(8) . . . . ? Sn1 C14 C15 C16 177.6(4) . . . . ? C14 C15 C16 C17 -0.3(9) . . . . ? C15 C16 C17 C18 0.9(10) . . . . ? C16 C17 C18 C19 -1.2(10) . . . . ? C17 C18 C19 C14 1.0(10) . . . . ? C15 C14 C19 C18 -0.4(9) . . . . ? Sn1 C14 C19 C18 -177.8(5) . . . . ? C26 Sn1 C20 C21 -165.7(4) . . . . ? O1 Sn1 C20 C21 90.3(5) . . . . ? C14 Sn1 C20 C21 -1.7(5) . . . . ? N2 Sn1 C20 C21 -89.0(5) . . . . ? C26 Sn1 C20 C25 18.1(6) . . . . ? O1 Sn1 C20 C25 -85.9(5) . . . . ? C14 Sn1 C20 C25 -177.9(4) . . . . ? N2 Sn1 C20 C25 94.8(5) . . . . ? C25 C20 C21 C22 0.2(9) . . . . ? Sn1 C20 C21 C22 -176.1(5) . . . . ? C20 C21 C22 C23 0.4(10) . . . . ? C21 C22 C23 C24 -0.5(10) . . . . ? C22 C23 C24 C25 -0.1(10) . . . . ? C23 C24 C25 C20 0.8(10) . . . . ? C21 C20 C25 C24 -0.9(9) . . . . ? Sn1 C20 C25 C24 175.4(5) . . . . ? C20 Sn1 C26 C27 8.4(6) . . . . ? O1 Sn1 C26 C27 111.3(5) . . . . ? C14 Sn1 C26 C27 -155.9(5) . . . . ? N2 Sn1 C26 C27 -68.9(5) . . . . ? C20 Sn1 C26 C31 -172.1(4) . . . . ? O1 Sn1 C26 C31 -69.1(4) . . . . ? C14 Sn1 C26 C31 23.6(5) . . . . ? N2 Sn1 C26 C31 110.7(4) . . . . ? C31 C26 C27 C28 -0.1(9) . . . . ? Sn1 C26 C27 C28 179.5(5) . . . . ? C26 C27 C28 C29 1.3(11) . . . . ? C27 C28 C29 C30 -2.1(11) . . . . ? C28 C29 C30 C31 1.7(10) . . . . ? C27 C26 C31 C30 -0.3(8) . . . . ? Sn1 C26 C31 C30 -179.9(5) . . . . ? C29 C30 C31 C26 -0.5(9) . . . . ? Sn1 O1 C32 O2 8.1(7) . . . . ? Sn1 O1 C32 C33 -171.3(4) . . . . ? O2 C32 C33 C34 -6.1(9) . . . . ? O1 C32 C33 C34 173.4(5) . . . . ? O2 C32 C33 C37 -179.4(5) . . . . ? O1 C32 C33 C37 0.1(8) . . . . ? O2 C32 C33 Fe1 -93.1(6) . . . . ? O1 C32 C33 Fe1 86.3(6) . . . . ? C42 Fe1 C33 C34 -38.7(13) . . . . ? C37 Fe1 C33 C34 119.1(5) . . . . ? C41 Fe1 C33 C34 -71.0(5) . . . . ? C38 Fe1 C33 C34 171.0(5) . . . . ? C35 Fe1 C33 C34 38.1(4) . . . . ? C39 Fe1 C33 C34 -154.1(4) . . . . ? C40 Fe1 C33 C34 -111.5(4) . . . . ? C36 Fe1 C33 C34 81.2(4) . . . . ? C42 Fe1 C33 C37 -157.8(11) . . . . ? C41 Fe1 C33 C37 169.8(4) . . . . ? C38 Fe1 C33 C37 51.9(6) . . . . ? C35 Fe1 C33 C37 -81.1(4) . . . . ? C34 Fe1 C33 C37 -119.1(5) . . . . ? C39 Fe1 C33 C37 86.7(4) . . . . ? C40 Fe1 C33 C37 129.4(4) . . . . ? C36 Fe1 C33 C37 -37.9(4) . . . . ? C42 Fe1 C33 C32 81.4(13) . . . . ? C37 Fe1 C33 C32 -120.8(6) . . . . ? C41 Fe1 C33 C32 49.1(6) . . . . ? C38 Fe1 C33 C32 -68.9(7) . . . . ? C35 Fe1 C33 C32 158.2(6) . . . . ? C34 Fe1 C33 C32 120.1(7) . . . . ? C39 Fe1 C33 C32 -34.0(6) . . . . ? C40 Fe1 C33 C32 8.6(6) . . . . ? C36 Fe1 C33 C32 -158.7(6) . . . . ? C37 C33 C34 C35 -0.8(6) . . . . ? C32 C33 C34 C35 -175.2(5) . . . . ? Fe1 C33 C34 C35 -59.7(4) . . . . ? C37 C33 C34 Fe1 58.9(4) . . . . ? C32 C33 C34 Fe1 -115.5(6) . . . . ? C42 Fe1 C34 C35 -70.9(5) . . . . ? C37 Fe1 C34 C35 80.1(4) . . . . ? C41 Fe1 C34 C35 -112.0(4) . . . . ? C33 Fe1 C34 C35 118.3(5) . . . . ? C38 Fe1 C34 C35 -37.5(16) . . . . ? C39 Fe1 C34 C35 169.0(6) . . . . ? C40 Fe1 C34 C35 -155.0(4) . . . . ? C36 Fe1 C34 C35 36.1(4) . . . . ? C42 Fe1 C34 C33 170.8(3) . . . . ? C37 Fe1 C34 C33 -38.2(3) . . . . ? C41 Fe1 C34 C33 129.7(4) . . . . ? C38 Fe1 C34 C33 -155.8(14) . . . . ? C35 Fe1 C34 C33 -118.3(5) . . . . ? C39 Fe1 C34 C33 50.7(8) . . . . ? C40 Fe1 C34 C33 86.8(4) . . . . ? C36 Fe1 C34 C33 -82.2(4) . . . . ? C33 C34 C35 C36 0.6(7) . . . . ? Fe1 C34 C35 C36 -58.7(4) . . . . ? C33 C34 C35 Fe1 59.3(4) . . . . ? C42 Fe1 C35 C36 -108.6(4) . . . . ? C37 Fe1 C35 C36 38.3(4) . . . . ? C41 Fe1 C35 C36 -152.8(4) . . . . ? C33 Fe1 C35 C36 83.0(4) . . . . ? C38 Fe1 C35 C36 -67.5(5) . . . . ? C34 Fe1 C35 C36 121.5(5) . . . . ? C39 Fe1 C35 C36 -30.7(15) . . . . ? C40 Fe1 C35 C36 172.5(5) . . . . ? C42 Fe1 C35 C34 129.9(4) . . . . ? C37 Fe1 C35 C34 -83.2(4) . . . . ? C41 Fe1 C35 C34 85.7(4) . . . . ? C33 Fe1 C35 C34 -38.5(4) . . . . ? C38 Fe1 C35 C34 171.0(4) . . . . ? C39 Fe1 C35 C34 -152.2(13) . . . . ? C40 Fe1 C35 C34 51.1(7) . . . . ? C36 Fe1 C35 C34 -121.5(5) . . . . ? C34 C35 C36 C37 -0.2(7) . . . . ? Fe1 C35 C36 C37 -58.6(4) . . . . ? C34 C35 C36 Fe1 58.5(4) . . . . ? C42 Fe1 C36 C35 88.6(4) . . . . ? C37 Fe1 C36 C35 -118.8(5) . . . . ? C41 Fe1 C36 C35 53.7(7) . . . . ? C33 Fe1 C36 C35 -80.6(4) . . . . ? C38 Fe1 C36 C35 132.1(4) . . . . ? C34 Fe1 C36 C35 -36.5(4) . . . . ? C39 Fe1 C36 C35 172.1(4) . . . . ? C40 Fe1 C36 C35 -162.8(12) . . . . ? C42 Fe1 C36 C37 -152.6(4) . . . . ? C41 Fe1 C36 C37 172.5(5) . . . . ? C33 Fe1 C36 C37 38.3(4) . . . . ? C38 Fe1 C36 C37 -109.0(4) . . . . ? C35 Fe1 C36 C37 118.8(5) . . . . ? C34 Fe1 C36 C37 82.3(4) . . . . ? C39 Fe1 C36 C37 -69.0(5) . . . . ? C40 Fe1 C36 C37 -43.9(14) . . . . ? C35 C36 C37 C33 -0.4(7) . . . . ? Fe1 C36 C37 C33 -59.7(4) . . . . ? C35 C36 C37 Fe1 59.3(4) . . . . ? C34 C33 C37 C36 0.7(7) . . . . ? C32 C33 C37 C36 175.0(5) . . . . ? Fe1 C33 C37 C36 60.2(4) . . . . ? C34 C33 C37 Fe1 -59.5(4) . . . . ? C32 C33 C37 Fe1 114.8(6) . . . . ? C42 Fe1 C37 C36 52.9(6) . . . . ? C41 Fe1 C37 C36 -161.2(13) . . . . ? C33 Fe1 C37 C36 -118.9(5) . . . . ? C38 Fe1 C37 C36 87.8(4) . . . . ? C35 Fe1 C37 C36 -37.5(4) . . . . ? C34 Fe1 C37 C36 -81.1(4) . . . . ? C39 Fe1 C37 C36 130.8(4) . . . . ? C40 Fe1 C37 C36 169.1(4) . . . . ? C42 Fe1 C37 C33 171.8(4) . . . . ? C41 Fe1 C37 C33 -42.2(15) . . . . ? C38 Fe1 C37 C33 -153.3(3) . . . . ? C35 Fe1 C37 C33 81.5(4) . . . . ? C34 Fe1 C37 C33 37.8(3) . . . . ? C39 Fe1 C37 C33 -110.2(4) . . . . ? C40 Fe1 C37 C33 -72.0(5) . . . . ? C36 Fe1 C37 C33 118.9(5) . . . . ? C42 Fe1 C38 C39 -119.8(6) . . . . ? C37 Fe1 C38 C39 87.0(5) . . . . ? C41 Fe1 C38 C39 -81.3(5) . . . . ? C33 Fe1 C38 C39 51.7(7) . . . . ? C35 Fe1 C38 C39 169.1(5) . . . . ? C34 Fe1 C38 C39 -159.8(14) . . . . ? C40 Fe1 C38 C39 -37.7(5) . . . . ? C36 Fe1 C38 C39 130.4(5) . . . . ? C37 Fe1 C38 C42 -153.2(4) . . . . ? C41 Fe1 C38 C42 38.5(4) . . . . ? C33 Fe1 C38 C42 171.5(4) . . . . ? C35 Fe1 C38 C42 -71.1(5) . . . . ? C34 Fe1 C38 C42 -40.0(16) . . . . ? C39 Fe1 C38 C42 119.8(6) . . . . ? C40 Fe1 C38 C42 82.1(4) . . . . ? C36 Fe1 C38 C42 -109.8(4) . . . . ? C42 C38 C39 C40 1.6(7) . . . . ? Fe1 C38 C39 C40 60.1(5) . . . . ? C42 C38 C39 Fe1 -58.5(4) . . . . ? C42 Fe1 C39 C40 -80.7(4) . . . . ? C37 Fe1 C39 C40 132.2(4) . . . . ? C41 Fe1 C39 C40 -36.2(4) . . . . ? C33 Fe1 C39 C40 88.4(5) . . . . ? C38 Fe1 C39 C40 -118.3(7) . . . . ? C35 Fe1 C39 C40 -162.8(12) . . . . ? C34 Fe1 C39 C40 54.0(8) . . . . ? C36 Fe1 C39 C40 172.0(4) . . . . ? C42 Fe1 C39 C38 37.6(4) . . . . ? C37 Fe1 C39 C38 -109.5(5) . . . . ? C41 Fe1 C39 C38 82.1(5) . . . . ? C33 Fe1 C39 C38 -153.3(4) . . . . ? C35 Fe1 C39 C38 -44.5(16) . . . . ? C34 Fe1 C39 C38 172.3(5) . . . . ? C40 Fe1 C39 C38 118.3(7) . . . . ? C36 Fe1 C39 C38 -69.7(6) . . . . ? C38 C39 C40 C41 -2.0(8) . . . . ? Fe1 C39 C40 C41 57.6(5) . . . . ? C38 C39 C40 Fe1 -59.6(4) . . . . ? C42 Fe1 C40 C39 83.0(4) . . . . ? C37 Fe1 C40 C39 -67.0(5) . . . . ? C41 Fe1 C40 C39 121.9(6) . . . . ? C33 Fe1 C40 C39 -108.6(4) . . . . ? C38 Fe1 C40 C39 38.5(4) . . . . ? C35 Fe1 C40 C39 172.7(5) . . . . ? C34 Fe1 C40 C39 -152.4(4) . . . . ? C36 Fe1 C40 C39 -30.8(14) . . . . ? C42 Fe1 C40 C41 -39.0(4) . . . . ? C37 Fe1 C40 C41 171.1(4) . . . . ? C33 Fe1 C40 C41 129.5(4) . . . . ? C38 Fe1 C40 C41 -83.5(5) . . . . ? C35 Fe1 C40 C41 50.8(7) . . . . ? C34 Fe1 C40 C41 85.7(5) . . . . ? C39 Fe1 C40 C41 -121.9(6) . . . . ? C36 Fe1 C40 C41 -152.7(11) . . . . ? C39 C40 C41 C42 1.6(7) . . . . ? Fe1 C40 C41 C42 59.7(4) . . . . ? C39 C40 C41 Fe1 -58.1(5) . . . . ? C42 Fe1 C41 C40 117.9(6) . . . . ? C37 Fe1 C41 C40 -36.1(16) . . . . ? C33 Fe1 C41 C40 -71.2(6) . . . . ? C38 Fe1 C41 C40 79.7(5) . . . . ? C35 Fe1 C41 C40 -155.1(5) . . . . ? C34 Fe1 C41 C40 -112.0(5) . . . . ? C39 Fe1 C41 C40 35.8(4) . . . . ? C36 Fe1 C41 C40 168.9(6) . . . . ? C37 Fe1 C41 C42 -154.0(13) . . . . ? C33 Fe1 C41 C42 170.9(4) . . . . ? C38 Fe1 C41 C42 -38.2(4) . . . . ? C35 Fe1 C41 C42 87.0(4) . . . . ? C34 Fe1 C41 C42 130.1(4) . . . . ? C39 Fe1 C41 C42 -82.1(4) . . . . ? C40 Fe1 C41 C42 -117.9(6) . . . . ? C36 Fe1 C41 C42 51.0(8) . . . . ? C39 C38 C42 C41 -0.7(7) . . . . ? Fe1 C38 C42 C41 -59.8(4) . . . . ? C39 C38 C42 C43 176.2(5) . . . . ? Fe1 C38 C42 C43 117.1(6) . . . . ? C39 C38 C42 Fe1 59.1(4) . . . . ? C40 C41 C42 C38 -0.6(7) . . . . ? Fe1 C41 C42 C38 60.0(4) . . . . ? C40 C41 C42 C43 -177.4(5) . . . . ? Fe1 C41 C42 C43 -116.9(6) . . . . ? C40 C41 C42 Fe1 -60.6(4) . . . . ? C37 Fe1 C42 C38 51.6(6) . . . . ? C41 Fe1 C42 C38 -118.5(5) . . . . ? C33 Fe1 C42 C38 -157.1(11) . . . . ? C35 Fe1 C42 C38 130.1(4) . . . . ? C34 Fe1 C42 C38 170.6(4) . . . . ? C39 Fe1 C42 C38 -37.4(4) . . . . ? C40 Fe1 C42 C38 -80.4(4) . . . . ? C36 Fe1 C42 C38 87.3(4) . . . . ? C37 Fe1 C42 C41 170.1(5) . . . . ? C33 Fe1 C42 C41 -38.7(13) . . . . ? C38 Fe1 C42 C41 118.5(5) . . . . ? C35 Fe1 C42 C41 -111.4(4) . . . . ? C34 Fe1 C42 C41 -71.0(5) . . . . ? C39 Fe1 C42 C41 81.1(5) . . . . ? C40 Fe1 C42 C41 38.1(4) . . . . ? C36 Fe1 C42 C41 -154.3(4) . . . . ? C37 Fe1 C42 C43 -69.1(8) . . . . ? C41 Fe1 C42 C43 120.8(7) . . . . ? C33 Fe1 C42 C43 82.1(13) . . . . ? C38 Fe1 C42 C43 -120.7(7) . . . . ? C35 Fe1 C42 C43 9.4(6) . . . . ? C34 Fe1 C42 C43 49.9(7) . . . . ? C39 Fe1 C42 C43 -158.1(6) . . . . ? C40 Fe1 C42 C43 158.9(6) . . . . ? C36 Fe1 C42 C43 -33.5(6) . . . . ? Sn2 O3 C43 O4 -0.6(7) . . . . ? Sn2 O3 C43 C42 179.7(3) . . . . ? C38 C42 C43 O4 175.0(6) . . . . ? C41 C42 C43 O4 -8.7(9) . . . . ? Fe1 C42 C43 O4 -96.7(6) . . . . ? C38 C42 C43 O3 -5.3(8) . . . . ? C41 C42 C43 O3 171.0(5) . . . . ? Fe1 C42 C43 O3 83.0(6) . . . . ? C50 Sn2 C44 C45 108.8(5) . . . . ? O3 Sn2 C44 C45 -153.2(5) . . . . ? C56 Sn2 C44 C45 -56.1(5) . . . . ? C50 Sn2 C44 C49 -74.8(5) . . . . ? O3 Sn2 C44 C49 23.1(4) . . . . ? C56 Sn2 C44 C49 120.2(4) . . . . ? C49 C44 C45 C46 0.3(9) . . . . ? Sn2 C44 C45 C46 176.7(5) . . . . ? C44 C45 C46 C47 0.5(10) . . . . ? C45 C46 C47 C48 0.1(10) . . . . ? C46 C47 C48 C49 -1.7(10) . . . . ? C45 C44 C49 C48 -1.8(8) . . . . ? Sn2 C44 C49 C48 -178.2(4) . . . . ? C47 C48 C49 C44 2.5(9) . . . . ? O3 Sn2 C50 C55 83.9(4) . . . . ? C56 Sn2 C50 C55 -19.8(5) . . . . ? C44 Sn2 C50 C55 177.3(4) . . . . ? O3 Sn2 C50 C51 -95.7(4) . . . . ? C56 Sn2 C50 C51 160.6(4) . . . . ? C44 Sn2 C50 C51 -2.2(5) . . . . ? C55 C50 C51 C52 0.1(8) . . . . ? Sn2 C50 C51 C52 179.7(4) . . . . ? C50 C51 C52 C53 0.6(8) . . . . ? C51 C52 C53 C54 -1.0(9) . . . . ? C52 C53 C54 C55 0.8(9) . . . . ? C53 C54 C55 C50 -0.1(9) . . . . ? C51 C50 C55 C54 -0.3(8) . . . . ? Sn2 C50 C55 C54 -179.9(4) . . . . ? C50 Sn2 C56 C61 152.6(4) . . . . ? O3 Sn2 C56 C61 48.6(5) . . . . ? C44 Sn2 C56 C61 -44.3(5) . . . . ? C50 Sn2 C56 C57 -26.7(6) . . . . ? O3 Sn2 C56 C57 -130.7(5) . . . . ? C44 Sn2 C56 C57 136.4(5) . . . . ? C61 C56 C57 C58 -0.2(8) . . . . ? Sn2 C56 C57 C58 179.1(4) . . . . ? C56 C57 C58 C59 -0.7(9) . . . . ? C57 C58 C59 C60 1.0(9) . . . . ? C58 C59 C60 C61 -0.5(9) . . . . ? C57 C56 C61 C60 0.7(9) . . . . ? Sn2 C56 C61 C60 -178.7(4) . . . . ? C59 C60 C61 C56 -0.3(9) . . . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 1.439 _refine_diff_density_min -0.993 _refine_diff_density_rms 0.163 #===END data_compound6 _database_code_depnum_ccdc_archive 'CCDC 752068' #TrackingRef 'Cif.cif' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H48 Fe N2 O4 Sn2' _chemical_formula_sum 'C60 H48 Fe N2 O4 Sn2' _chemical_formula_weight 1154.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_HALL '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.941(5) _cell_length_b 9.945(5) _cell_length_c 13.923(5) _cell_angle_alpha 79.991(5) _cell_angle_beta 83.403(5) _cell_angle_gamma 67.877(5) _cell_volume 1253.9(10) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4650 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 28.29 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.529 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 580 _exptl_absorpt_coefficient_mu 1.324 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7777 _exptl_absorpt_correction_T_max 0.8790 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7472 _diffrn_reflns_av_R_equivalents 0.0182 _diffrn_reflns_av_sigmaI/netI 0.0381 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 27.00 _reflns_number_total 5268 _reflns_number_gt 4755 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+8.2489P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5268 _refine_ls_number_parameters 313 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0480 _refine_ls_R_factor_gt 0.0389 _refine_ls_wR_factor_ref 0.1384 _refine_ls_wR_factor_gt 0.1046 _refine_ls_goodness_of_fit_ref 1.193 _refine_ls_restrained_S_all 1.193 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.92477(4) 0.36055(4) 0.28758(2) 0.01687(12) Uani 1 1 d . . . Fe1 Fe 1.0000 0.0000 0.0000 0.0178(2) Uani 1 2 d S . . O1 O 0.9960(4) 0.1733(4) 0.2139(3) 0.0199(7) Uani 1 1 d . . . O2 O 0.7690(4) 0.1748(4) 0.2292(3) 0.0243(8) Uani 1 1 d . . . N1 N 0.8391(5) 0.5950(5) 0.3691(3) 0.0193(9) Uani 1 1 d . . . C1 C 0.9027(7) 0.2058(6) -0.0740(4) 0.0303(13) Uani 1 1 d . . . H1 H 0.8164 0.2830 -0.0503 0.036 Uiso 1 1 calc R . . C2 C 0.9501(8) -0.1807(6) 0.0568(4) 0.0334(15) Uani 1 1 d . . . H2 H 0.9180 -0.2380 0.0203 0.040 Uiso 1 1 calc R . . C3 C 0.8593(7) -0.0586(7) 0.1021(4) 0.0289(13) Uani 1 1 d . . . H3 H 0.7529 -0.0161 0.1019 0.035 Uiso 1 1 calc R . . C4 C 0.9491(6) -0.0053(6) 0.1471(4) 0.0201(10) Uani 1 1 d . . . C5 C 1.0984(7) -0.0984(6) 0.1280(4) 0.0292(13) Uani 1 1 d . . . H5 H 1.1848 -0.0891 0.1492 0.035 Uiso 1 1 calc R . . C6 C 0.8953(6) 0.1236(5) 0.2002(3) 0.0179(10) Uani 1 1 d . . . C7 C 0.7759(6) 0.4992(5) 0.1812(4) 0.0195(10) Uani 1 1 d . . . C8 C 0.8216(6) 0.4954(6) 0.0841(4) 0.0232(11) Uani 1 1 d . . . H8 H 0.9158 0.4355 0.0671 0.028 Uiso 1 1 calc R . . C9 C 0.7262(7) 0.5821(6) 0.0104(4) 0.0317(13) Uani 1 1 d . . . H9 H 0.7571 0.5780 -0.0550 0.038 Uiso 1 1 calc R . . C10 C 0.5881(7) 0.6721(7) 0.0351(5) 0.0377(15) Uani 1 1 d . . . H10 H 0.5252 0.7279 -0.0136 0.045 Uiso 1 1 calc R . . C11 C 0.5421(7) 0.6805(7) 0.1319(5) 0.0360(14) Uani 1 1 d . . . H11 H 0.4495 0.7444 0.1483 0.043 Uiso 1 1 calc R . . C12 C 0.6348(6) 0.5926(6) 0.2054(4) 0.0273(12) Uani 1 1 d . . . H12 H 0.6026 0.5962 0.2707 0.033 Uiso 1 1 calc R . . C13 C 0.8627(6) 0.2669(5) 0.4264(4) 0.0201(10) Uani 1 1 d . . . C14 C 0.7206(7) 0.2806(7) 0.4528(4) 0.0285(12) Uani 1 1 d . . . H14 H 0.6495 0.3250 0.4074 0.034 Uiso 1 1 calc R . . C15 C 0.6833(7) 0.2276(8) 0.5483(4) 0.0352(14) Uani 1 1 d . . . H15 H 0.5868 0.2397 0.5662 0.042 Uiso 1 1 calc R . . C16 C 0.7886(8) 0.1574(7) 0.6159(4) 0.0351(14) Uani 1 1 d . . . H16 H 0.7639 0.1204 0.6787 0.042 Uiso 1 1 calc R . . C17 C 0.9311(7) 0.1432(7) 0.5888(4) 0.0331(13) Uani 1 1 d . . . H17 H 1.0026 0.0973 0.6339 0.040 Uiso 1 1 calc R . . C18 C 0.9684(6) 0.1968(6) 0.4947(4) 0.0234(11) Uani 1 1 d . . . H18 H 1.0647 0.1859 0.4772 0.028 Uiso 1 1 calc R . . C19 C 1.1414(5) 0.3613(6) 0.2698(3) 0.0174(10) Uani 1 1 d . . . C20 C 1.2567(6) 0.2343(6) 0.2476(4) 0.0226(11) Uani 1 1 d . . . H20 H 1.2384 0.1507 0.2430 0.027 Uiso 1 1 calc R . . C21 C 1.3987(6) 0.2324(6) 0.2324(4) 0.0242(11) Uani 1 1 d . . . H21 H 1.4742 0.1469 0.2188 0.029 Uiso 1 1 calc R . . C22 C 1.4287(6) 0.3562(6) 0.2374(4) 0.0257(11) Uani 1 1 d . . . H22 H 1.5230 0.3555 0.2256 0.031 Uiso 1 1 calc R . . C23 C 1.3139(6) 0.4822(6) 0.2605(4) 0.0250(11) Uani 1 1 d . . . H23 H 1.3319 0.5661 0.2649 0.030 Uiso 1 1 calc R . . C24 C 1.1752(6) 0.4829(6) 0.2768(4) 0.0208(10) Uani 1 1 d . . . H24 H 1.1010 0.5675 0.2931 0.025 Uiso 1 1 calc R . . C25 C 0.7817(6) 0.5972(5) 0.4610(4) 0.0206(10) Uani 1 1 d . . . H25 H 0.8046 0.5091 0.5031 0.025 Uiso 1 1 calc R . . C26 C 0.6910(6) 0.7230(6) 0.4959(4) 0.0202(10) Uani 1 1 d . . . H26 H 0.6530 0.7191 0.5601 0.024 Uiso 1 1 calc R . . C27 C 0.6558(5) 0.8568(5) 0.4348(4) 0.0175(10) Uani 1 1 d . . . C28 C 0.5482(5) 0.9955(5) 0.4626(4) 0.0177(10) Uani 1 1 d . . . H28 H 0.5483 1.0825 0.4251 0.021 Uiso 1 1 calc R . . C29 C 0.7252(5) 0.8543(5) 0.3409(4) 0.0181(10) Uani 1 1 d . . . H29 H 0.7113 0.9415 0.2989 0.022 Uiso 1 1 calc R . . C30 C 0.8132(6) 0.7238(6) 0.3113(4) 0.0197(10) Uani 1 1 d . . . H30 H 0.8569 0.7243 0.2486 0.024 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.01821(19) 0.01613(18) 0.01525(18) -0.00166(12) -0.00167(12) -0.00512(13) Fe1 0.0259(6) 0.0147(5) 0.0130(5) -0.0019(4) -0.0009(4) -0.0077(4) O1 0.0207(18) 0.0172(17) 0.0212(18) -0.0098(14) 0.0012(14) -0.0038(14) O2 0.024(2) 0.0251(19) 0.0217(19) -0.0017(15) 0.0016(15) -0.0082(16) N1 0.020(2) 0.019(2) 0.017(2) -0.0058(17) 0.0008(16) -0.0043(17) C1 0.053(4) 0.014(2) 0.015(2) -0.004(2) 0.003(2) -0.002(2) C2 0.067(5) 0.026(3) 0.012(2) -0.007(2) 0.009(3) -0.024(3) C3 0.044(4) 0.031(3) 0.022(3) -0.007(2) 0.011(2) -0.026(3) C4 0.031(3) 0.018(2) 0.011(2) -0.0026(18) -0.0011(19) -0.009(2) C5 0.043(4) 0.022(3) 0.014(2) 0.001(2) -0.005(2) -0.003(2) C6 0.023(3) 0.016(2) 0.013(2) 0.0035(18) -0.0080(18) -0.006(2) C7 0.023(3) 0.018(2) 0.019(2) 0.0039(19) -0.0095(19) -0.009(2) C8 0.020(3) 0.021(2) 0.022(3) 0.000(2) -0.002(2) 0.000(2) C9 0.046(4) 0.028(3) 0.014(2) 0.006(2) -0.011(2) -0.007(3) C10 0.031(3) 0.034(3) 0.036(3) 0.007(3) -0.014(3) 0.001(3) C11 0.022(3) 0.042(4) 0.035(3) 0.008(3) -0.012(2) -0.004(3) C12 0.026(3) 0.031(3) 0.019(3) 0.004(2) 0.000(2) -0.008(2) C13 0.026(3) 0.015(2) 0.020(2) -0.0056(19) 0.002(2) -0.009(2) C14 0.039(3) 0.032(3) 0.022(3) -0.002(2) -0.004(2) -0.022(3) C15 0.033(3) 0.058(4) 0.026(3) -0.011(3) 0.008(2) -0.029(3) C16 0.057(4) 0.039(3) 0.019(3) 0.001(2) -0.005(3) -0.031(3) C17 0.046(4) 0.029(3) 0.027(3) 0.004(2) -0.013(3) -0.016(3) C18 0.031(3) 0.016(2) 0.020(3) 0.005(2) -0.010(2) -0.005(2) C19 0.012(2) 0.021(2) 0.013(2) -0.0028(18) 0.0021(17) 0.0005(18) C20 0.026(3) 0.024(3) 0.019(2) -0.002(2) -0.008(2) -0.009(2) C21 0.021(3) 0.022(3) 0.020(2) -0.002(2) 0.002(2) 0.002(2) C22 0.020(3) 0.033(3) 0.024(3) -0.003(2) 0.003(2) -0.011(2) C23 0.020(3) 0.023(3) 0.034(3) -0.004(2) -0.003(2) -0.010(2) C24 0.020(3) 0.023(3) 0.020(2) -0.003(2) 0.0002(19) -0.010(2) C25 0.021(3) 0.014(2) 0.023(3) 0.0019(19) -0.003(2) -0.0038(19) C26 0.024(3) 0.021(2) 0.014(2) -0.0006(19) 0.0002(19) -0.007(2) C27 0.019(2) 0.014(2) 0.017(2) -0.0083(19) 0.0004(18) -0.0020(19) C28 0.022(3) 0.012(2) 0.017(2) -0.0035(18) -0.0064(19) -0.0020(19) C29 0.020(2) 0.016(2) 0.016(2) 0.0012(18) 0.0020(18) -0.0062(19) C30 0.022(3) 0.024(3) 0.015(2) -0.004(2) 0.0025(19) -0.011(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 C13 2.126(5) . ? Sn1 O1 2.127(3) . ? Sn1 C7 2.131(5) . ? Sn1 C19 2.142(5) . ? Sn1 N1 2.579(4) . ? Fe1 C5 2.041(5) 2_755 ? Fe1 C5 2.041(5) . ? Fe1 C3 2.046(5) 2_755 ? Fe1 C3 2.046(5) . ? Fe1 C2 2.047(6) 2_755 ? Fe1 C2 2.047(6) . ? Fe1 C1 2.047(5) . ? Fe1 C1 2.047(5) 2_755 ? Fe1 C4 2.049(5) . ? Fe1 C4 2.049(5) 2_755 ? O1 C6 1.316(6) . ? O2 C6 1.214(6) . ? N1 C30 1.339(7) . ? N1 C25 1.340(7) . ? C1 C5 1.413(8) 2_755 ? C1 C2 1.430(10) 2_755 ? C1 H1 0.9800 . ? C2 C3 1.414(8) . ? C2 C1 1.430(10) 2_755 ? C2 H2 0.9800 . ? C3 C4 1.439(8) . ? C3 H3 0.9800 . ? C4 C5 1.446(8) . ? C4 C6 1.483(7) . ? C5 C1 1.413(8) 2_755 ? C5 H5 0.9800 . ? C7 C8 1.377(7) . ? C7 C12 1.401(8) . ? C8 C9 1.413(7) . ? C8 H8 0.9300 . ? C9 C10 1.370(9) . ? C9 H9 0.9300 . ? C10 C11 1.379(9) . ? C10 H10 0.9300 . ? C11 C12 1.401(8) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C14 1.378(8) . ? C13 C18 1.393(7) . ? C14 C15 1.404(8) . ? C14 H14 0.9300 . ? C15 C16 1.385(9) . ? C15 H15 0.9300 . ? C16 C17 1.384(10) . ? C16 H16 0.9300 . ? C17 C18 1.390(8) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C24 1.392(7) . ? C19 C20 1.403(7) . ? C20 C21 1.397(8) . ? C20 H20 0.9300 . ? C21 C22 1.386(8) . ? C21 H21 0.9300 . ? C22 C23 1.398(8) . ? C22 H22 0.9300 . ? C23 C24 1.369(7) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.370(7) . ? C25 H25 0.9300 . ? C26 C27 1.393(7) . ? C26 H26 0.9300 . ? C27 C29 1.407(7) . ? C27 C28 1.475(6) . ? C28 C28 1.323(10) 2_676 ? C28 H28 0.9300 . ? C29 C30 1.367(7) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C13 Sn1 O1 99.31(17) . . ? C13 Sn1 C7 124.4(2) . . ? O1 Sn1 C7 95.09(17) . . ? C13 Sn1 C19 116.5(2) . . ? O1 Sn1 C19 89.23(17) . . ? C7 Sn1 C19 117.12(19) . . ? C13 Sn1 N1 83.35(16) . . ? O1 Sn1 N1 177.29(14) . . ? C7 Sn1 N1 82.94(17) . . ? C19 Sn1 N1 90.02(17) . . ? C5 Fe1 C5 180.0 2_755 . ? C5 Fe1 C3 69.1(3) 2_755 2_755 ? C5 Fe1 C3 110.9(3) . 2_755 ? C5 Fe1 C3 110.9(3) 2_755 . ? C5 Fe1 C3 69.1(3) . . ? C3 Fe1 C3 180.0(3) 2_755 . ? C5 Fe1 C2 68.9(3) 2_755 2_755 ? C5 Fe1 C2 111.1(3) . 2_755 ? C3 Fe1 C2 40.4(2) 2_755 2_755 ? C3 Fe1 C2 139.6(2) . 2_755 ? C5 Fe1 C2 111.1(3) 2_755 . ? C5 Fe1 C2 68.9(3) . . ? C3 Fe1 C2 139.6(2) 2_755 . ? C3 Fe1 C2 40.4(2) . . ? C2 Fe1 C2 180.0 2_755 . ? C5 Fe1 C1 40.4(2) 2_755 . ? C5 Fe1 C1 139.6(2) . . ? C3 Fe1 C1 68.3(3) 2_755 . ? C3 Fe1 C1 111.7(3) . . ? C2 Fe1 C1 40.9(3) 2_755 . ? C2 Fe1 C1 139.1(3) . . ? C5 Fe1 C1 139.6(2) 2_755 2_755 ? C5 Fe1 C1 40.4(2) . 2_755 ? C3 Fe1 C1 111.7(3) 2_755 2_755 ? C3 Fe1 C1 68.3(3) . 2_755 ? C2 Fe1 C1 139.1(3) 2_755 2_755 ? C2 Fe1 C1 40.9(3) . 2_755 ? C1 Fe1 C1 180.0 . 2_755 ? C5 Fe1 C4 138.6(2) 2_755 . ? C5 Fe1 C4 41.4(2) . . ? C3 Fe1 C4 138.9(2) 2_755 . ? C3 Fe1 C4 41.1(2) . . ? C2 Fe1 C4 111.1(2) 2_755 . ? C2 Fe1 C4 68.9(2) . . ? C1 Fe1 C4 111.4(2) . . ? C1 Fe1 C4 68.6(2) 2_755 . ? C5 Fe1 C4 41.4(2) 2_755 2_755 ? C5 Fe1 C4 138.6(2) . 2_755 ? C3 Fe1 C4 41.1(2) 2_755 2_755 ? C3 Fe1 C4 138.9(2) . 2_755 ? C2 Fe1 C4 68.9(2) 2_755 2_755 ? C2 Fe1 C4 111.1(2) . 2_755 ? C1 Fe1 C4 68.6(2) . 2_755 ? C1 Fe1 C4 111.4(2) 2_755 2_755 ? C4 Fe1 C4 180.0 . 2_755 ? C6 O1 Sn1 116.0(3) . . ? C30 N1 C25 117.7(4) . . ? C30 N1 Sn1 118.1(3) . . ? C25 N1 Sn1 121.5(3) . . ? C5 C1 C2 108.9(5) 2_755 2_755 ? C5 C1 Fe1 69.5(3) 2_755 . ? C2 C1 Fe1 69.5(3) 2_755 . ? C5 C1 H1 125.5 2_755 . ? C2 C1 H1 125.5 2_755 . ? Fe1 C1 H1 125.5 . . ? C3 C2 C1 107.7(5) . 2_755 ? C3 C2 Fe1 69.8(3) . . ? C1 C2 Fe1 69.6(3) 2_755 . ? C3 C2 H2 126.1 . . ? C1 C2 H2 126.1 2_755 . ? Fe1 C2 H2 126.1 . . ? C2 C3 C4 108.6(6) . . ? C2 C3 Fe1 69.8(3) . . ? C4 C3 Fe1 69.5(3) . . ? C2 C3 H3 125.7 . . ? C4 C3 H3 125.7 . . ? Fe1 C3 H3 125.7 . . ? C3 C4 C5 107.0(5) . . ? C3 C4 C6 125.3(5) . . ? C5 C4 C6 127.6(5) . . ? C3 C4 Fe1 69.3(3) . . ? C5 C4 Fe1 69.0(3) . . ? C6 C4 Fe1 125.5(3) . . ? C1 C5 C4 107.7(6) 2_755 . ? C1 C5 Fe1 70.0(3) 2_755 . ? C4 C5 Fe1 69.6(3) . . ? C1 C5 H5 126.1 2_755 . ? C4 C5 H5 126.1 . . ? Fe1 C5 H5 126.1 . . ? O2 C6 O1 124.3(5) . . ? O2 C6 C4 121.4(5) . . ? O1 C6 C4 114.3(4) . . ? C8 C7 C12 119.0(5) . . ? C8 C7 Sn1 117.9(4) . . ? C12 C7 Sn1 123.1(4) . . ? C7 C8 C9 120.3(5) . . ? C7 C8 H8 119.9 . . ? C9 C8 H8 119.9 . . ? C10 C9 C8 120.1(5) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? C9 C10 C11 120.3(6) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C10 C11 C12 119.9(6) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C11 C12 C7 120.3(5) . . ? C11 C12 H12 119.8 . . ? C7 C12 H12 119.8 . . ? C14 C13 C18 119.2(5) . . ? C14 C13 Sn1 122.3(4) . . ? C18 C13 Sn1 118.4(4) . . ? C13 C14 C15 120.0(6) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C16 C15 C14 120.7(6) . . ? C16 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C17 C16 C15 119.0(6) . . ? C17 C16 H16 120.5 . . ? C15 C16 H16 120.5 . . ? C16 C17 C18 120.5(6) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C17 C18 C13 120.5(6) . . ? C17 C18 H18 119.7 . . ? C13 C18 H18 119.7 . . ? C24 C19 C20 117.2(5) . . ? C24 C19 Sn1 123.7(4) . . ? C20 C19 Sn1 119.1(4) . . ? C21 C20 C19 120.6(5) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C22 C21 C20 120.9(5) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C21 C22 C23 118.4(5) . . ? C21 C22 H22 120.8 . . ? C23 C22 H22 120.8 . . ? C24 C23 C22 120.4(5) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C23 C24 C19 122.4(5) . . ? C23 C24 H24 118.8 . . ? C19 C24 H24 118.8 . . ? N1 C25 C26 123.1(5) . . ? N1 C25 H25 118.4 . . ? C26 C25 H25 118.4 . . ? C25 C26 C27 119.8(5) . . ? C25 C26 H26 120.1 . . ? C27 C26 H26 120.1 . . ? C26 C27 C29 116.4(4) . . ? C26 C27 C28 123.6(5) . . ? C29 C27 C28 119.9(4) . . ? C28 C28 C27 124.4(6) 2_676 . ? C28 C28 H28 117.8 2_676 . ? C27 C28 H28 117.8 . . ? C30 C29 C27 120.0(5) . . ? C30 C29 H29 120.0 . . ? C27 C29 H29 120.0 . . ? N1 C30 C29 122.6(5) . . ? N1 C30 H30 118.7 . . ? C29 C30 H30 118.7 . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 1.409 _refine_diff_density_min -1.068 _refine_diff_density_rms 0.195 #===END data_compound7 _database_code_depnum_ccdc_archive 'CCDC 752069' #TrackingRef 'Cif.cif' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H26 Fe O4 Sn2' _chemical_formula_sum 'C18 H26 Fe O4 Sn2' _chemical_formula_weight 599.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C2/c ' _symmetry_space_group_name_HALL '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 18.638(5) _cell_length_b 9.995(5) _cell_length_c 12.290(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 100.667(5) _cell_angle_gamma 90.000(5) _cell_volume 2249.9(16) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 2688 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 27.30 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.770 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1168 _exptl_absorpt_coefficient_mu 2.856 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5989 _exptl_absorpt_correction_T_max 0.7633 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7164 _diffrn_reflns_av_R_equivalents 0.0391 _diffrn_reflns_av_sigmaI/netI 0.0454 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 28.36 _reflns_number_total 2776 _reflns_number_gt 2155 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+6.6363P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2776 _refine_ls_number_parameters 117 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0522 _refine_ls_R_factor_gt 0.0329 _refine_ls_wR_factor_ref 0.0904 _refine_ls_wR_factor_gt 0.0675 _refine_ls_goodness_of_fit_ref 1.122 _refine_ls_restrained_S_all 1.122 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.287833(15) 0.17350(3) 0.74591(3) 0.04808(12) Uani 1 1 d . . . Fe1 Fe 0.0000 0.26595(9) 0.7500 0.0464(2) Uani 1 2 d S . . O1 O 0.36196(16) 0.0330(3) 0.6959(3) 0.0579(8) Uani 1 1 d . . . O2 O 0.20645(16) 0.3558(3) 0.7901(3) 0.0587(8) Uani 1 1 d . . . C1 C 0.3661(3) 0.3256(5) 0.7435(7) 0.093(2) Uani 1 1 d . . . H1A H 0.3577 0.3678 0.6721 0.140 Uiso 1 1 calc R . . H1B H 0.4142 0.2873 0.7580 0.140 Uiso 1 1 calc R . . H1C H 0.3620 0.3909 0.7993 0.140 Uiso 1 1 calc R . . C2 C 0.2041(3) 0.1453(6) 0.6073(4) 0.0638(13) Uani 1 1 d . . . H2A H 0.1967 0.2267 0.5653 0.096 Uiso 1 1 calc R . . H2B H 0.1598 0.1213 0.6317 0.096 Uiso 1 1 calc R . . H2C H 0.2177 0.0751 0.5619 0.096 Uiso 1 1 calc R . . C3 C 0.2856(3) 0.0902(6) 0.9027(4) 0.0693(14) Uani 1 1 d . . . H3A H 0.2452 0.0293 0.8971 0.104 Uiso 1 1 calc R . . H3B H 0.2800 0.1604 0.9539 0.104 Uiso 1 1 calc R . . H3C H 0.3303 0.0431 0.9286 0.104 Uiso 1 1 calc R . . C4 C 0.1508(2) 0.4073(4) 0.8114(3) 0.0427(9) Uani 1 1 d . . . C5 C 0.0933(2) 0.3287(4) 0.8499(4) 0.0458(9) Uani 1 1 d . . . C6 C 0.0313(2) 0.3838(6) 0.8854(4) 0.0569(11) Uani 1 1 d . . . H6 H 0.0205 0.4792 0.8912 0.068 Uiso 1 1 calc R . . C7 C 0.0111(3) 0.2767(7) 0.5877(4) 0.0761(17) Uani 1 1 d . . . H7 H 0.0574 0.2851 0.5613 0.091 Uiso 1 1 calc R . . C8 C -0.0229(3) 0.1561(6) 0.6063(5) 0.0773(17) Uani 1 1 d . . . H8 H -0.0046 0.0662 0.5952 0.093 Uiso 1 1 calc R . . C9 C 0.0872(3) 0.1865(5) 0.8552(5) 0.0608(13) Uani 1 1 d . . . H9 H 0.1220 0.1215 0.8354 0.073 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.04459(18) 0.03819(18) 0.0624(2) 0.00230(13) 0.01247(14) 0.00027(11) Fe1 0.0373(4) 0.0432(5) 0.0575(5) 0.000 0.0052(4) 0.000 O1 0.0478(16) 0.0375(16) 0.092(2) -0.0010(15) 0.0234(16) 0.0040(13) O2 0.0468(17) 0.0534(19) 0.079(2) -0.0017(16) 0.0199(16) 0.0054(14) C1 0.063(3) 0.044(3) 0.181(8) -0.005(4) 0.044(4) -0.008(2) C2 0.061(3) 0.075(3) 0.054(3) 0.002(2) 0.006(2) 0.017(2) C3 0.073(3) 0.077(4) 0.056(3) 0.005(3) 0.007(2) 0.013(3) C4 0.0376(19) 0.039(2) 0.050(2) -0.0053(17) 0.0040(16) -0.0048(16) C5 0.0375(19) 0.047(2) 0.050(2) -0.0008(18) 0.0013(17) -0.0051(17) C6 0.049(2) 0.069(3) 0.053(3) -0.011(2) 0.009(2) -0.007(2) C7 0.057(3) 0.115(5) 0.060(3) -0.001(3) 0.017(2) 0.031(3) C8 0.072(3) 0.077(4) 0.077(4) -0.028(3) -0.004(3) 0.026(3) C9 0.050(2) 0.048(3) 0.079(3) 0.016(2) -0.002(2) -0.003(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 C2 2.105(5) . ? Sn1 C3 2.107(5) . ? Sn1 C1 2.111(5) . ? Sn1 O1 2.138(3) . ? Sn1 O2 2.494(3) . ? Fe1 C5 2.033(4) 2_556 ? Fe1 C5 2.033(4) . ? Fe1 C6 2.035(5) 2_556 ? Fe1 C6 2.035(5) . ? Fe1 C9 2.041(5) 2_556 ? Fe1 C9 2.041(5) . ? Fe1 C7 2.046(5) . ? Fe1 C7 2.046(5) 2_556 ? Fe1 C8 2.056(5) . ? Fe1 C8 2.056(5) 2_556 ? O1 C4 1.278(5) 4_546 ? O2 C4 1.229(5) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 O1 1.278(5) 4_556 ? C4 C5 1.476(6) . ? C5 C6 1.420(6) . ? C5 C9 1.428(6) . ? C6 C7 1.407(7) 2_556 ? C6 H6 0.9800 . ? C7 C8 1.400(9) . ? C7 C6 1.406(7) 2_556 ? C7 H7 0.9800 . ? C8 C9 1.402(8) 2_556 ? C8 H8 0.9800 . ? C9 C8 1.402(8) 2_556 ? C9 H9 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Sn1 C3 123.4(2) . . ? C2 Sn1 C1 119.7(3) . . ? C3 Sn1 C1 115.4(3) . . ? C2 Sn1 O1 95.81(17) . . ? C3 Sn1 O1 97.28(18) . . ? C1 Sn1 O1 89.08(18) . . ? C2 Sn1 O2 83.37(16) . . ? C3 Sn1 O2 88.47(17) . . ? C1 Sn1 O2 85.80(18) . . ? O1 Sn1 O2 173.55(12) . . ? C5 Fe1 C5 144.1(2) 2_556 . ? C5 Fe1 C6 40.86(17) 2_556 2_556 ? C5 Fe1 C6 113.53(19) . 2_556 ? C5 Fe1 C6 113.53(19) 2_556 . ? C5 Fe1 C6 40.86(17) . . ? C6 Fe1 C6 109.2(3) 2_556 . ? C5 Fe1 C9 41.03(17) 2_556 2_556 ? C5 Fe1 C9 173.85(18) . 2_556 ? C6 Fe1 C9 68.5(2) 2_556 2_556 ? C6 Fe1 C9 144.85(19) . 2_556 ? C5 Fe1 C9 173.85(19) 2_556 . ? C5 Fe1 C9 41.03(17) . . ? C6 Fe1 C9 144.85(19) 2_556 . ? C6 Fe1 C9 68.5(2) . . ? C9 Fe1 C9 134.2(3) 2_556 . ? C5 Fe1 C7 67.97(19) 2_556 . ? C5 Fe1 C7 110.0(2) . . ? C6 Fe1 C7 40.3(2) 2_556 . ? C6 Fe1 C7 134.6(3) . . ? C9 Fe1 C7 67.4(3) 2_556 . ? C9 Fe1 C7 115.2(2) . . ? C5 Fe1 C7 110.0(2) 2_556 2_556 ? C5 Fe1 C7 67.97(19) . 2_556 ? C6 Fe1 C7 134.6(3) 2_556 2_556 ? C6 Fe1 C7 40.3(2) . 2_556 ? C9 Fe1 C7 115.2(2) 2_556 2_556 ? C9 Fe1 C7 67.4(3) . 2_556 ? C7 Fe1 C7 174.0(4) . 2_556 ? C5 Fe1 C8 68.14(19) 2_556 . ? C5 Fe1 C8 134.6(2) . . ? C6 Fe1 C8 67.9(2) 2_556 . ? C6 Fe1 C8 173.9(2) . . ? C9 Fe1 C8 40.0(2) 2_556 . ? C9 Fe1 C8 110.5(2) . . ? C7 Fe1 C8 39.9(3) . . ? C7 Fe1 C8 145.4(3) 2_556 . ? C5 Fe1 C8 134.6(2) 2_556 2_556 ? C5 Fe1 C8 68.14(19) . 2_556 ? C6 Fe1 C8 173.9(2) 2_556 2_556 ? C6 Fe1 C8 67.9(2) . 2_556 ? C9 Fe1 C8 110.5(2) 2_556 2_556 ? C9 Fe1 C8 40.0(2) . 2_556 ? C7 Fe1 C8 145.4(3) . 2_556 ? C7 Fe1 C8 39.9(3) 2_556 2_556 ? C8 Fe1 C8 115.5(4) . 2_556 ? C4 O1 Sn1 122.9(3) 4_546 . ? C4 O2 Sn1 157.5(3) . . ? Sn1 C1 H1A 109.5 . . ? Sn1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Sn1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Sn1 C2 H2A 109.5 . . ? Sn1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Sn1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Sn1 C3 H3A 109.5 . . ? Sn1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Sn1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? O2 C4 O1 123.4(4) . 4_556 ? O2 C4 C5 122.4(4) . . ? O1 C4 C5 114.2(4) 4_556 . ? C6 C5 C9 107.2(4) . . ? C6 C5 C4 124.9(4) . . ? C9 C5 C4 127.8(4) . . ? C6 C5 Fe1 69.6(2) . . ? C9 C5 Fe1 69.8(2) . . ? C4 C5 Fe1 124.1(3) . . ? C7 C6 C5 107.6(5) 2_556 . ? C7 C6 Fe1 70.3(3) 2_556 . ? C5 C6 Fe1 69.5(2) . . ? C7 C6 H6 126.2 2_556 . ? C5 C6 H6 126.2 . . ? Fe1 C6 H6 126.2 . . ? C8 C7 C6 109.0(5) . 2_556 ? C8 C7 Fe1 70.4(3) . . ? C6 C7 Fe1 69.4(3) 2_556 . ? C8 C7 H7 125.5 . . ? C6 C7 H7 125.5 2_556 . ? Fe1 C7 H7 125.5 . . ? C7 C8 C9 108.1(5) . 2_556 ? C7 C8 Fe1 69.7(3) . . ? C9 C8 Fe1 69.4(3) 2_556 . ? C7 C8 H8 126.0 . . ? C9 C8 H8 126.0 2_556 . ? Fe1 C8 H8 126.0 . . ? C8 C9 C5 108.1(5) 2_556 . ? C8 C9 Fe1 70.6(3) 2_556 . ? C5 C9 Fe1 69.2(2) . . ? C8 C9 H9 125.9 2_556 . ? C5 C9 H9 125.9 . . ? Fe1 C9 H9 125.9 . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.801 _refine_diff_density_min -0.738 _refine_diff_density_rms 0.132 #===END data_compound8 _database_code_depnum_ccdc_archive 'CCDC 752070' #TrackingRef 'Cif.cif' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H64 Fe O5 Sn2' _chemical_formula_sum 'C36 H64 Fe O5 Sn2' _chemical_formula_weight 870.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C2/c ' _symmetry_space_group_name_HALL '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 18.7740(15) _cell_length_b 10.1805(6) _cell_length_c 20.1347(13) _cell_angle_alpha 90.00 _cell_angle_beta 95.788(2) _cell_angle_gamma 90.00 _cell_volume 3828.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 2995 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 25.60 _exptl_crystal_description platelet _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1784 _exptl_absorpt_coefficient_mu 1.706 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7266 _exptl_absorpt_correction_T_max 0.8479 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10488 _diffrn_reflns_av_R_equivalents 0.0418 _diffrn_reflns_av_sigmaI/netI 0.0475 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 26.00 _reflns_number_total 3758 _reflns_number_gt 3178 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+34.3988P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3758 _refine_ls_number_parameters 206 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0554 _refine_ls_R_factor_gt 0.0454 _refine_ls_wR_factor_ref 0.1132 _refine_ls_wR_factor_gt 0.1075 _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_restrained_S_all 1.084 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.217582(18) 0.37104(3) 0.256382(17) 0.01852(13) Uani 1 1 d . . . Fe1 Fe 0.5000 0.47162(10) 0.2500 0.0167(2) Uani 1 2 d S . . O1 O 0.13848(18) 0.2307(3) 0.28127(18) 0.0212(8) Uani 1 1 d . . . O2 O 0.29968(19) 0.5515(3) 0.23950(19) 0.0254(9) Uani 1 1 d . . . O3 O 0.2168(4) 0.6173(8) 0.2575(4) 0.0301(18) Uani 0.50 1 d P . . C1 C 0.2968(3) 0.3299(7) 0.3383(3) 0.0327(14) Uani 1 1 d . . . C2 C 0.2781(4) 0.2353(8) 0.3892(4) 0.0305(17) Uiso 0.75 1 d P . . C2A C 0.2960(12) 0.373(2) 0.4035(11) 0.025(5) Uiso 0.25 1 d P . . C3 C 0.3399(4) 0.2148(9) 0.4459(4) 0.059(2) Uani 1 1 d . . . C4 C 0.3592(5) 0.3300(9) 0.4855(6) 0.085(4) Uani 1 1 d . . . H4A H 0.3746 0.3982 0.4572 0.127 Uiso 1 1 calc R . . H4B H 0.3974 0.3087 0.5191 0.127 Uiso 1 1 calc R . . H4C H 0.3184 0.3599 0.5065 0.127 Uiso 1 1 calc R . . C5 C 0.1412(3) 0.5256(5) 0.2605(3) 0.0264(12) Uani 1 1 d . . . H5A H 0.1670 0.6047 0.2752 0.032 Uiso 1 1 calc R . . H5B H 0.1195 0.5415 0.2155 0.032 Uiso 1 1 calc R . . C6 C 0.0817(3) 0.5059(5) 0.3047(3) 0.0236(12) Uani 1 1 d . . . H6A H 0.0478 0.5777 0.2972 0.028 Uiso 1 1 calc R . . H6B H 0.0566 0.4252 0.2916 0.028 Uiso 1 1 calc R . . C7 C 0.1065(3) 0.4991(6) 0.3781(3) 0.0342(14) Uani 1 1 d . . . H7A H 0.1310 0.5802 0.3916 0.041 Uiso 1 1 calc R . . H7B H 0.1406 0.4278 0.3858 0.041 Uiso 1 1 calc R . . C8 C 0.0454(4) 0.4777(7) 0.4209(3) 0.0455(17) Uani 1 1 d . . . H8A H 0.0104 0.5458 0.4120 0.068 Uiso 1 1 calc R . . H8B H 0.0636 0.4800 0.4672 0.068 Uiso 1 1 calc R . . H8C H 0.0237 0.3939 0.4106 0.068 Uiso 1 1 calc R . . C9 C 0.2259(3) 0.3101(6) 0.1552(3) 0.0282(13) Uani 1 1 d . . . H9A H 0.2492 0.3791 0.1322 0.034 Uiso 1 1 calc R . . H9B H 0.2559 0.2325 0.1557 0.034 Uiso 1 1 calc R . . C10 C 0.1542(3) 0.2798(6) 0.1168(3) 0.0281(12) Uani 1 1 d . . . H10A H 0.1307 0.2115 0.1401 0.034 Uiso 1 1 calc R . . H10B H 0.1244 0.3577 0.1161 0.034 Uiso 1 1 calc R . . C11 C 0.1594(4) 0.2359(8) 0.0461(3) 0.0471(18) Uani 1 1 d . . . H11A H 0.1905 0.1597 0.0469 0.057 Uiso 1 1 calc R . . H11B H 0.1817 0.3053 0.0225 0.057 Uiso 1 1 calc R . . C12 C 0.0883(4) 0.2012(8) 0.0077(3) 0.0485(18) Uani 1 1 d . . . H12A H 0.0664 0.1307 0.0299 0.073 Uiso 1 1 calc R . . H12B H 0.0961 0.1744 -0.0367 0.073 Uiso 1 1 calc R . . H12C H 0.0575 0.2766 0.0056 0.073 Uiso 1 1 calc R . . C13 C 0.3528(3) 0.6065(5) 0.2188(3) 0.0199(11) Uani 1 1 d . . . C14 C 0.4110(3) 0.5297(5) 0.1927(3) 0.0209(11) Uani 1 1 d . . . C15 C 0.4180(3) 0.3905(5) 0.1891(3) 0.0217(11) Uani 1 1 d . . . H15 H 0.3835 0.3254 0.2020 0.026 Uiso 1 1 calc R . . C16 C 0.5161(3) 0.3636(5) 0.3363(3) 0.0226(11) Uani 1 1 d . . . H16 H 0.4965 0.2760 0.3432 0.027 Uiso 1 1 calc R . . C17 C 0.5180(3) 0.4845(5) 0.1513(3) 0.0207(11) Uani 1 1 d . . . H17 H 0.5648 0.4945 0.1342 0.025 Uiso 1 1 calc R . . C18 C 0.5269(3) 0.5882(5) 0.3312(3) 0.0203(11) Uani 1 1 d . . . H18 H 0.5173 0.6825 0.3346 0.024 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.0167(2) 0.01571(19) 0.0237(2) -0.00104(14) 0.00434(14) -0.00051(14) Fe1 0.0128(5) 0.0170(5) 0.0207(5) 0.000 0.0038(4) 0.000 O1 0.0156(18) 0.0188(19) 0.030(2) 0.0008(15) 0.0048(15) -0.0016(15) O2 0.0186(19) 0.0143(18) 0.045(2) 0.0009(16) 0.0089(17) 0.0001(15) O3 0.026(4) 0.029(4) 0.035(5) 0.001(3) 0.000(4) 0.003(3) C1 0.023(3) 0.048(4) 0.026(3) 0.004(3) -0.003(2) -0.004(3) C3 0.042(4) 0.075(6) 0.056(5) 0.016(4) -0.004(4) 0.002(4) C4 0.044(5) 0.071(6) 0.138(9) 0.064(7) 0.001(5) -0.012(4) C5 0.022(3) 0.020(3) 0.038(3) 0.000(2) 0.009(2) 0.000(2) C6 0.015(3) 0.018(3) 0.038(3) -0.004(2) 0.006(2) 0.000(2) C7 0.029(3) 0.043(4) 0.030(3) -0.006(3) 0.001(3) 0.012(3) C8 0.050(4) 0.050(4) 0.039(4) 0.004(3) 0.020(3) 0.016(3) C9 0.025(3) 0.036(3) 0.025(3) -0.003(2) 0.008(2) 0.000(3) C10 0.030(3) 0.030(3) 0.025(3) -0.002(2) 0.004(2) 0.000(2) C11 0.042(4) 0.073(5) 0.027(3) -0.007(3) 0.006(3) -0.010(4) C12 0.053(4) 0.063(5) 0.028(3) -0.003(3) -0.005(3) -0.005(4) C13 0.021(3) 0.015(3) 0.023(3) 0.002(2) 0.001(2) -0.001(2) C14 0.014(2) 0.027(3) 0.021(3) -0.002(2) 0.001(2) 0.002(2) C15 0.016(3) 0.025(3) 0.023(3) -0.002(2) 0.002(2) -0.004(2) C16 0.020(3) 0.025(3) 0.023(3) 0.007(2) 0.001(2) -0.002(2) C17 0.018(3) 0.021(3) 0.024(3) 0.000(2) 0.005(2) 0.002(2) C18 0.018(3) 0.020(3) 0.022(3) -0.004(2) 0.000(2) -0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 C5 2.136(5) . ? Sn1 C1 2.148(6) . ? Sn1 C9 2.149(5) . ? Sn1 O1 2.156(3) . ? Sn1 O2 2.444(4) . ? Sn1 O3 2.507(8) . ? Fe1 C14 2.021(5) 2_655 ? Fe1 C14 2.021(5) . ? Fe1 C18 2.042(5) 2_655 ? Fe1 C18 2.042(5) . ? Fe1 C15 2.044(5) . ? Fe1 C15 2.044(5) 2_655 ? Fe1 C16 2.053(5) . ? Fe1 C16 2.053(5) 2_655 ? Fe1 C17 2.053(5) . ? Fe1 C17 2.053(5) 2_655 ? O1 C13 1.275(6) 4_545 ? O2 C13 1.251(6) . ? C1 C2A 1.39(2) . ? C1 C2 1.473(10) . ? C2 C2A 1.47(2) . ? C2 C3 1.558(11) . ? C2A C3 1.97(2) . ? C3 C4 1.444(13) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 C6 1.510(7) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C7 1.506(8) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.519(8) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.516(8) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.504(8) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.516(9) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 O1 1.275(6) 4 ? C13 C14 1.482(7) . ? C14 C15 1.426(7) . ? C14 C18 1.434(7) 2_655 ? C15 C16 1.413(7) 2_655 ? C15 H15 0.9800 . ? C16 C15 1.413(7) 2_655 ? C16 C17 1.420(7) 2_655 ? C16 H16 0.9800 . ? C17 C18 1.418(7) 2_655 ? C17 C16 1.421(7) 2_655 ? C17 H17 0.9800 . ? C18 C17 1.418(7) 2_655 ? C18 C14 1.434(7) 2_655 ? C18 H18 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5 Sn1 C1 122.0(2) . . ? C5 Sn1 C9 111.3(2) . . ? C1 Sn1 C9 124.1(2) . . ? C5 Sn1 O1 89.90(17) . . ? C1 Sn1 O1 97.58(19) . . ? C9 Sn1 O1 98.43(18) . . ? C5 Sn1 O2 83.51(17) . . ? C1 Sn1 O2 81.73(19) . . ? C9 Sn1 O2 88.75(18) . . ? O1 Sn1 O2 171.66(13) . . ? C5 Sn1 O3 42.1(2) . . ? C1 Sn1 O3 101.1(2) . . ? C9 Sn1 O3 107.3(2) . . ? O1 Sn1 O3 131.0(2) . . ? O2 Sn1 O3 41.74(19) . . ? C14 Fe1 C14 146.0(3) 2_655 . ? C14 Fe1 C18 114.3(2) 2_655 2_655 ? C14 Fe1 C18 41.3(2) . 2_655 ? C14 Fe1 C18 41.3(2) 2_655 . ? C14 Fe1 C18 114.3(2) . . ? C18 Fe1 C18 108.9(3) 2_655 . ? C14 Fe1 C15 172.1(2) 2_655 . ? C14 Fe1 C15 41.1(2) . . ? C18 Fe1 C15 69.1(2) 2_655 . ? C18 Fe1 C15 145.7(2) . . ? C14 Fe1 C15 41.1(2) 2_655 2_655 ? C14 Fe1 C15 172.1(2) . 2_655 ? C18 Fe1 C15 145.7(2) 2_655 2_655 ? C18 Fe1 C15 69.1(2) . 2_655 ? C15 Fe1 C15 132.3(3) . 2_655 ? C14 Fe1 C16 68.3(2) 2_655 . ? C14 Fe1 C16 133.0(2) . . ? C18 Fe1 C16 172.9(2) 2_655 . ? C18 Fe1 C16 68.3(2) . . ? C15 Fe1 C16 109.2(2) . . ? C15 Fe1 C16 40.4(2) 2_655 . ? C14 Fe1 C16 133.0(2) 2_655 2_655 ? C14 Fe1 C16 68.3(2) . 2_655 ? C18 Fe1 C16 68.3(2) 2_655 2_655 ? C18 Fe1 C16 172.9(2) . 2_655 ? C15 Fe1 C16 40.4(2) . 2_655 ? C15 Fe1 C16 109.2(2) 2_655 2_655 ? C16 Fe1 C16 115.2(3) . 2_655 ? C14 Fe1 C17 109.1(2) 2_655 . ? C14 Fe1 C17 68.6(2) . . ? C18 Fe1 C17 40.5(2) 2_655 . ? C18 Fe1 C17 133.3(2) . . ? C15 Fe1 C17 68.4(2) . . ? C15 Fe1 C17 114.8(2) 2_655 . ? C16 Fe1 C17 146.0(2) . . ? C16 Fe1 C17 40.5(2) 2_655 . ? C14 Fe1 C17 68.6(2) 2_655 2_655 ? C14 Fe1 C17 109.1(2) . 2_655 ? C18 Fe1 C17 133.3(2) 2_655 2_655 ? C18 Fe1 C17 40.5(2) . 2_655 ? C15 Fe1 C17 114.8(2) . 2_655 ? C15 Fe1 C17 68.4(2) 2_655 2_655 ? C16 Fe1 C17 40.5(2) . 2_655 ? C16 Fe1 C17 146.0(2) 2_655 2_655 ? C17 Fe1 C17 172.7(3) . 2_655 ? C13 O1 Sn1 124.4(3) 4_545 . ? C13 O2 Sn1 156.6(3) . . ? C2A C1 C2 61.6(10) . . ? C2A C1 Sn1 126.3(10) . . ? C2 C1 Sn1 117.8(5) . . ? C2A C2 C1 56.3(9) . . ? C2A C2 C3 81.1(10) . . ? C1 C2 C3 112.6(6) . . ? C1 C2A C2 62.1(10) . . ? C1 C2A C3 96.0(12) . . ? C2 C2A C3 51.5(8) . . ? C4 C3 C2 115.0(7) . . ? C4 C3 C2A 69.2(8) . . ? C2 C3 C2A 47.5(7) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 Sn1 117.7(4) . . ? C6 C5 H5A 107.9 . . ? Sn1 C5 H5A 107.9 . . ? C6 C5 H5B 107.9 . . ? Sn1 C5 H5B 107.9 . . ? H5A C5 H5B 107.2 . . ? C7 C6 C5 114.2(5) . . ? C7 C6 H6A 108.7 . . ? C5 C6 H6A 108.7 . . ? C7 C6 H6B 108.7 . . ? C5 C6 H6B 108.7 . . ? H6A C6 H6B 107.6 . . ? C6 C7 C8 112.8(5) . . ? C6 C7 H7A 109.0 . . ? C8 C7 H7A 109.0 . . ? C6 C7 H7B 109.0 . . ? C8 C7 H7B 109.0 . . ? H7A C7 H7B 107.8 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 Sn1 113.4(4) . . ? C10 C9 H9A 108.9 . . ? Sn1 C9 H9A 108.9 . . ? C10 C9 H9B 108.9 . . ? Sn1 C9 H9B 108.9 . . ? H9A C9 H9B 107.7 . . ? C11 C10 C9 113.9(5) . . ? C11 C10 H10A 108.8 . . ? C9 C10 H10A 108.8 . . ? C11 C10 H10B 108.8 . . ? C9 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? C10 C11 C12 114.4(6) . . ? C10 C11 H11A 108.7 . . ? C12 C11 H11A 108.7 . . ? C10 C11 H11B 108.7 . . ? C12 C11 H11B 108.7 . . ? H11A C11 H11B 107.6 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O2 C13 O1 123.4(5) . 4 ? O2 C13 C14 121.5(5) . . ? O1 C13 C14 115.1(4) 4 . ? C15 C14 C18 108.3(4) . 2_655 ? C15 C14 C13 128.1(5) . . ? C18 C14 C13 123.5(5) 2_655 . ? C15 C14 Fe1 70.3(3) . . ? C18 C14 Fe1 70.1(3) 2_655 . ? C13 C14 Fe1 123.2(4) . . ? C16 C15 C14 107.4(5) 2_655 . ? C16 C15 Fe1 70.1(3) 2_655 . ? C14 C15 Fe1 68.6(3) . . ? C16 C15 H15 126.3 2_655 . ? C14 C15 H15 126.3 . . ? Fe1 C15 H15 126.3 . . ? C15 C16 C17 108.8(5) 2_655 2_655 ? C15 C16 Fe1 69.5(3) 2_655 . ? C17 C16 Fe1 69.8(3) 2_655 . ? C15 C16 H16 125.6 2_655 . ? C17 C16 H16 125.6 2_655 . ? Fe1 C16 H16 125.6 . . ? C18 C17 C16 108.1(4) 2_655 2_655 ? C18 C17 Fe1 69.3(3) 2_655 . ? C16 C17 Fe1 69.7(3) 2_655 . ? C18 C17 H17 125.9 2_655 . ? C16 C17 H17 125.9 2_655 . ? Fe1 C17 H17 125.9 . . ? C17 C18 C14 107.3(5) 2_655 2_655 ? C17 C18 Fe1 70.2(3) 2_655 . ? C14 C18 Fe1 68.6(3) 2_655 . ? C17 C18 H18 126.3 2_655 . ? C14 C18 H18 126.3 2_655 . ? Fe1 C18 H18 126.3 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.617 _refine_diff_density_min -1.064 _refine_diff_density_rms 0.141